INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 896, 'r_kraut', 'r_kraut', 118, 'N', 
        '              Residual factor R~kraut~ for general reflections in this shell.\
\
                          sum|Fph~obs~ - Fph~calc~|\
               R~kraut~ = -------------------------\
                                sum|Fph~obs~|     \
\
               Fph~obs~  = the observed structure factor amplitude of the\
                           derivative\
               Fph~calc~ = the calculated structure factor amplitude of the\
                           derivative\
\
               sum is taken over the specified reflections\
\
               Ref: Kraut, J., Sieker, L. C., High, D. F. \& Freer, S. T.\
                    (1962). Proc. Natl. Acad. Sci. USA, 48, 1417-14??.\
'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 897, 'reflns', 'reflns', 118, 'N', 
        '              The number of reflections in this shell.'
     ) ;
INSERT into MMS_CATEGORY ( category_key, table_name, id, mandatory, next_record, description )
    VALUES ( 119, 'PHASING_SET', 'phasing_set', 'N', 0, 
        '              Data items in the PHASING_SET category record details about\
               the data sets used in a phasing experiment. A given data set\
               may be used in a number of different ways; for instance, a\
               single data set could be used both as an isomorphous derivative\
               and as a component of a multi-wavelength calculation. This\
               category establishes identifiers for each data set, and permits\
               the archiving of a subset of experimental information for each\
               data set (cell constants, wavelength, temperature, etc.)\
\
               This and related categories of data items are provided so that\
               derivative intensity and phase information can be stored in\
               the same data block as the information for the refined\
               structure.\
\
               If it is deemed desirable to archive all possible experimental\
               information for each data set (raw data sets, crystal growth\
               conditions, etc.) those data items should be recorded in a\
               separate data block.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 898, 'detector_specific', 'detector_specific', 119, 'N', 
        '              The particular radiation detector. In general this will be a\
               manufacturer, description, model number or some combination of\
               these.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 899, 'detector_type', 'detector_type', 119, 'N', 
        '              The general class of the radiation detector.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 900, 'id', 'id', 119, 'Y', 
        '              The value of _phasing_set.id must uniquely identify\
               a record in the PHASING_SET list.\
\
               Note that this item need not be a number; it can be any unique\
               identifier.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 901, 'radiation_source_specific', 'radiation_source_specific', 119, 'N', 
        '              The particular source of radiation. In general this will be a\
               manufacturer, description, or model number (or some combination\
               of these) for laboratory sources and an institution name and\
               beamline name for synchrotron sources.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 902, 'radiation_wavelength', 'radiation_wavelength', 119, 'N', 
        '              The mean wavelength of radiation at which this data set was\
               measured.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 903, 'temp', 'temp', 119, 'N', 
        '              The temperature in kelvins at which the data set was\
               measured.'
     ) ;
INSERT into MMS_CATEGORY ( category_key, table_name, id, mandatory, next_record, description )
    VALUES ( 120, 'PHASING_SET_REFLN', 'phasing_set_refln', 'N', 0, 
        '              Data items in the PHASING_SET_REFLN category record the values\
               of the measured structure factors used in a phasing experiment.\
               This list may contain information from a number of different\
               data sets; _phasing_set_refln.set_id indicates the data set\
               to which a given record corresponds.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 904, 'f_meas', 'f_meas', 120, 'N', 
        '              The measured value of the structure factor for this reflection\
               in this data set, in electrons.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 905, 'f_meas_au', 'f_meas_au', 120, 'N', 
        '              The measured value of the structure factor for this reflection\
               in this data set, in arbitrary units.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 906, 'f_meas_sigma', 'f_meas_sigma', 120, 'N', 
        '              The estimated standard deviation of _phasing_set_refln.F_meas, in\
               electrons.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 907, 'f_meas_sigma_au', 'f_meas_sigma_au', 120, 'N', 
        '              The estimated standard deviation of _phasing_set_refln.F_meas_au,\
               in arbitrary units.'
     ) ;
INSERT into MMS_CATEGORY ( category_key, table_name, id, mandatory, next_record, description )
    VALUES ( 121, 'REFINE', 'refine', 'N', 0, 
        '              Data items in the REFINE category record details about the\
               structure refinement parameters.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 908, 'aniso_b_0_0', 'aniso_B[1][1]', 121, 'N', 
        '              The [1][1] element of the matrix that defines the overall\
               anisotropic thermal model, if one was refined for this\
               structure.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 909, 'aniso_b_0_1', 'aniso_B[1][2]', 121, 'N', 
        '              The [1][2] element of the matrix that defines the overall\
               anisotropic thermal model, if one was refined for this\
               structure.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 910, 'aniso_b_0_2', 'aniso_B[1][3]', 121, 'N', 
        '              The [1][3] element of the matrix that defines the overall\
               anisotropic thermal model, if one was refined for this\
               structure.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 911, 'aniso_b_1_1', 'aniso_B[2][2]', 121, 'N', 
        '              The [2][2] element of the matrix that defines the overall\
               anisotropic thermal model, if one was refined for this\
               structure.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 912, 'aniso_b_1_2', 'aniso_B[2][3]', 121, 'N', 
        '              The [2][3] element of the matrix that defines the overall\
               anisotropic thermal model, if one was refined for this\
               structure.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 913, 'aniso_b_2_2', 'aniso_B[3][3]', 121, 'N', 
        '              The [3][3] element of the matrix that defines the overall\
               anisotropic thermal model, if one was refined for this\
               structure.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 914, 'b_iso_max', 'b_iso_max', 121, 'N', 
        '              The maximum value for isotropic B value (temperature factors)\
               found in the coordinate set.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 915, 'b_iso_mean', 'b_iso_mean', 121, 'N', 
        '              The mean value for isotropic B value (temperature factors)\
               found in the coordinate set.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 916, 'b_iso_min', 'b_iso_min', 121, 'N', 
        '              The minimum value for isotropic B value (temperature factors)\
               found in the coordinate set.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 917, 'entry_id', 'entry_id', 121, 'Y', 
        '              This data item is a pointer to _entry.id in the ENTRY category.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 918, 'details', 'details', 121, 'N', 
        '              Description of special aspects of the refinement process.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 919, 'diff_density_max', 'diff_density_max', 121, 'N', 
        '              The maximum value of the electron density in the final difference\
               Fourier map.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 920, 'diff_density_max_esd', 'diff_density_max_esd', 121, 'N', 
        '              The estimated standard deviation of _refine.diff_density_max.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 921, 'diff_density_min', 'diff_density_min', 121, 'N', 
        '              The minimum value of the electron density in the final difference\
               Fourier map.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 922, 'diff_density_min_esd', 'diff_density_min_esd', 121, 'N', 
        '              The estimated standard deviation of _refine.diff_density_min.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 923, 'diff_density_rms', 'diff_density_rms', 121, 'N', 
        '              The root-mean-square-deviation of the electron density in the\
               final difference Fourier map. This value is measured with respect\
               to the arithmetic mean density, and is derived from summations\
               over each grid point in the asymmetric unit of the cell. This\
               quantity is useful for assessing the significance of the values\
               of _refine.diff_density_min and _refine.diff_density_max, and\
               also for defining suitable contour levels.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 924, 'diff_density_rms_esd', 'diff_density_rms_esd', 121, 'N', 
        '              The estimated standard deviation of _refine.diff_density_rms.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 925, 'ls_abs_structure_details', 'ls_abs_structure_details', 121, 'N', 
        '              The nature of the absolute structure and how it was determined.\
               For example, it may describe the Friedel pairs used.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 926, 'ls_abs_structure_flack', 'ls_abs_structure_flack', 121, 'N', 
        '              The measure of absolute structure (enantiomorph or polarity) as\
               defined by Flack. The value must be between 0. and 1. with a\
               standard uncertainty (e.s.d.).\
\
               Ref: Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 927, 'ls_abs_structure_flack_esd', 'ls_abs_structure_flack_esd', 121, 'N', 
        '              The estimated standard deviation of\
               _refine.ls_abs_structure_Flack.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 928, 'ls_abs_structure_rogers', 'ls_abs_structure_rogers', 121, 'N', 
        '              The measure of absolute structure (enantiomorph or polarity) as\
               defined by Rogers.\
\
               Ref: Rogers, D. (1981). Acta Cryst. A37, 734-741.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 929, 'ls_abs_structure_rogers_esd', 'ls_abs_structure_rogers_esd', 121, 'N', 
        '              The estimated standard deviation of\
               _refine.ls_abs_structure_Rogers.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 930, 'ls_d_res_high', 'ls_d_res_high', 121, 'Y', 
        '              The highest resolution in angstroms for the interplanar spacing\
               in the reflection data used in refinement. This is the smallest\
               d value.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 931, 'ls_d_res_low', 'ls_d_res_low', 121, 'Y', 
        '              The lowest resolution in ansgtroms for the interplanar spacing in\
               the reflection data used in refinement. This is the largest d\
               value.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 932, 'ls_extinction_coef', 'ls_extinction_coef', 121, 'N', 
        '              The extinction coefficient used to calculate the correction\
               factor applied to the structure-factor data. The nature of the\
               extinction coefficient is given in the definitions of\
               _refine_ls_extinction_expression and\
               _refine_ls_extinction_method.\
\
               For the ''Zachariasen'' method it is the r* value; for the\
               ''Becker-Coppens type 1 isotropic'' method it is the ''g'' value,\
               and for ''Becker-Coppens type 2 isotropic'' corrections it is\
               the ''rho'' value. Note that the magnitude of these values is\
               usually of the order of 10000.\
\
               Ref:  Becker, P. J. \& Coppens, P. (1974). Acta Cryst. A30,\
                     129-153.\
                     Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564.\
                     Larson, A. C. (1967). Acta Cryst. 23, 664-665.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 933, 'ls_extinction_coef_esd', 'ls_extinction_coef_esd', 121, 'N', 
        '              The estimated standard deviation of _refine.ls_extinction_coef.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 934, 'ls_extinction_expression', 'ls_extinction_expression', 121, 'N', 
        '              A description or reference of the extinction correction equation\
               used to apply the data item _refine.ls_extinction_coef. This\
               information must be sufficient to reproduce the extinction\
               correction factors applied to the structure factors.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 935, 'ls_extinction_method', 'ls_extinction_method', 121, 'N', 
        '              A description of the extinction correction method applied with\
               the data item _refine.ls_extinction_coef. This description should\
               include information about the correction method, either\
               ''Becker-Coppens'' or ''Zachariasen''  The latter is sometimes\
               referred to as the ''Larson'' method even though it employs\
               Zachariasen''s formula.\
\
               The Becker-Coppens procedure is referred to as ''type 1'' when\
               correcting secondary extinction dominated by the mosaic spread;\
               as ''type 2'' when secondary extinction is dominated by particle\
               size and includes a primary extinction component; and as ''mixed''\
               when there is a mixture of types 1 and 2.\
\
               For the Becker-Coppens method it is also necessary to set the\
               mosaic distribution as either ''Gaussian'' or ''Lorentzian''; and the\
               nature of the extinction as ''isotropic'' or ''anisotropic''. Note\
               that if either the ''mixed'' or ''anisotropic'' corrections are\
               applied the multiple coefficients cannot be contained in\
               *_extinction_coef and must be listed in _refine.details.\
\
               Ref: Becker, P. J. \& Coppens, P. (1974). Acta Cryst. A30,\
                    129-153.\
                    Zachariasen, W. H. (1967). Acta Cryst. 23, 558- 564.\
                    Larson, A. C. (1967). Acta Cryst. 23, 664-665.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 936, 'ls_goodness_of_fit_all', 'ls_goodness_of_fit_all', 121, 'N', 
        '              The least-squares goodness-of-fit parameter S for all data,\
               after the final cycle of refinement. Ideally, account should be\
               taken of parameters restrained in the least squares. See also\
               the definition of _refine.ls_restrained_S_all.\
\
                   ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^\
               S = ( ---------------------------- )\
                   (       N~ref~ - N~param~      )\
\
               Y~obs~   = the observed coefficients\
                          (see _refine.ls_structure_factor_coef)\
               Y~calc~  = the calculated coefficients\
                          (see _refine.ls_structure_factor_coef)\
               w        = the least-squares reflection weight\
                          [1/(e.s.d. squared)]\
\
               N~ref~   = the number of reflections used in the refinement\
               N~param~ = the number of refined parameters\
\
               sum is taken over the specified reflections'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 937, 'ls_goodness_of_fit_all_esd', 'ls_goodness_of_fit_all_esd', 121, 'N', 
        '              The estimated standard deviation of\
               _refine.ls_goodness_of_fit_all.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 938, 'ls_goodness_of_fit_obs', 'ls_goodness_of_fit_obs', 121, 'N', 
        '              The least-squares goodness-of-fit parameter S for reflection data\
               classified as ''observed'' (see _reflns.observed_criterion), after\
               the final cycle of refinement. Ideally, account should be taken\
               of parameters restrained in the least squares. See also the\
               definition of _refine.ls_restrained_S_obs.\
\
                   ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^\
               S = ( ---------------------------- )\
                   (       N~ref~ - N~param~      )\
\
               Y~obs~   = the observed coefficients\
                          (see _refine.ls_structure_factor_coef)\
               Y~calc~  = the calculated coefficients\
                          (see _refine.ls_structure_factor_coef)\
               w        = the least-squares reflection weight\
                          [1/(e.s.d. squared)]\
\
               N~ref~   = the number of reflections used in the refinement\
               N~param~ = the number of refined parameters\
\
               sum is taken over the specified reflections'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 939, 'ls_goodness_of_fit_obs_esd', 'ls_goodness_of_fit_obs_esd', 121, 'N', 
        '              The estimated standard deviation of\
               _refine.ls_goodness_of_fit_obs.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 940, 'ls_hydrogen_treatment', 'ls_hydrogen_treatment', 121, 'N', 
        '              Treatment of hydrogen atoms in the least-squares refinement.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 941, 'ls_matrix_type', 'ls_matrix_type', 121, 'N', 
        '              Type of matrix used to accumulate the least-squares derivatives.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 942, 'ls_number_constraints', 'ls_number_constraints', 121, 'N', 
        '              The number of constrained (non-refined or dependent) parameters\
               in the least-squares process. These may be due to symmetry or any\
               other constraint process (e.g. rigid-body refinement). See also\
               _atom_site.constraints and _atom_site_refinement_flags. A general\
               description of constraints may appear in _refine.details.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 943, 'ls_number_parameters', 'ls_number_parameters', 121, 'N', 
        '              The number of parameters refined in the least-squares process.\
               If possible this number should include some contribution from\
               the restrained parameters. The restrained parameters are\
               distinct from the constrained parameters (where one or more\
               parameters are linearly dependent on the refined value of\
               another). Least-squares restraints often depend on geometry or\
               energy considerations and this makes their direct contribution\
               to this number, and to the goodness-of-fit calculation,\
               difficult to assess.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 944, 'ls_number_reflns_all', 'ls_number_reflns_all', 121, 'N', 
        '              The number of reflections that satisfy the resolution limits\
               established by _refine.ls_d_res_high and _refine.ls_d_res_low.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 945, 'ls_number_reflns_obs', 'ls_number_reflns_obs', 121, 'N', 
        '              The number of reflections that satisfy the resolution limits\
               established by _refine.ls_d_res_high and _refine.ls_d_res_low\
               and the observation limit established by\
               _reflns.observed_criterion.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 946, 'ls_number_reflns_r_free', 'ls_number_reflns_r_free', 121, 'N', 
        '              The number of reflections that satisfy the resolution limits\
               established by _refine.ls_d_res_high and _refine.ls_d_res_low\
               and the observation limit established by\
               _reflns.observed_criterion, and that were used as the test\
               (i.e. excluded from refinement) reflections when refinement\
               included calculation of a "free" R factor. Details of how\
               reflections were assigned to the working and test sets are\
               given in _reflns.R_free_details.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 947, 'ls_number_reflns_r_work', 'ls_number_reflns_r_work', 121, 'N', 
        '              The number of reflections that satisfy the resolution limits\
               established by _refine.ls_d_res_high and _refine.ls_d_res_low\
               and the observation limit established by\
               _reflns.observed_criterion, and that were used as the working\
               (i.e. included in refinement) reflections when refinement\
               included calculation of a "free" R factor. Details of how\
               reflections were assigned to the working and test sets are\
               given in _reflns.R_free_details.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 948, 'ls_number_restraints', 'ls_number_restraints', 121, 'N', 
        '              The number of restrained parameters. These are parameters which\
               are not directly dependent on another refined parameter. Often\
               restrained parameters involve geometry or energy dependencies.\
               See also _atom_site.constraints and _atom_site_refinement_flags.\
               A general description of refinement constraints may appear in\
               _refine.details.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 949, 'ls_percent_reflns_obs', 'ls_percent_reflns_obs', 121, 'N', 
        '              The number of reflections that satisfy the resolution limits\
               established by _refine.ls_d_res_high and _refine.ls_d_res_low\
               and the observation limit established by\
               _reflns.observed_criterion, expressed as a percentage of the\
               number of geometrically observable reflections that satisfy\
               the resolution limits.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 950, 'ls_percent_reflns_r_free', 'ls_percent_reflns_r_free', 121, 'N', 
        '              The number of reflections that satisfy the resolution limits\
               established by _refine.ls_d_res_high and _refine.ls_d_res_low\
               and the observation limit established by\
               _reflns.observed_criterion, and that were used as the test\
               (i.e. excluded from refinement) reflections when refinement\
               included calculation of a "free" R factor, espressed as a\
               percentage of the number of geometrically observable\
               reflections that satisfy the resolution limits.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 951, 'ls_r_factor_all', 'ls_r_factor_all', 121, 'N', 
        '              Residual factor R for all reflections that satisfy the resolution\
               limits established by _refine.ls_d_res_high and\
               _refine.ls_d_res_low.\
\
                   sum|F~obs~ - F~calc~|\
               R = ---------------------\
                        sum|F~obs~|\
\
               F~obs~  = the observed structure factor amplitudes\
               F~calc~ = the calculated structure factor amplitudes\
\
               sum is taken over the specified reflections'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 952, 'ls_r_factor_obs', 'ls_r_factor_obs', 121, 'N', 
        '              Residual factor R for reflections that satisfy the resolution\
               limits established by _refine.ls_d_res_high and \
               _refine.ls_d_res_low and the observation limit established by\
               _reflns.observed_criterion.\
\
               _refine.ls_R_factor_obs should not be confused with\
               _refine.ls_R_factor_R_work; the former reports the results of a\
               refinement in which all observed reflections were used, the\
               latter a refinement in which a subset of the observed\
               reflections were excluded from refinement for the calculation\
               of a "free" R factor. However, it would be meaningful to quote\
               both values if a "free" R factor were calculated for most of\
               the refinement, but all of the observed reflections were used\
               in the final rounds of refinement; such a protocol should be\
               explained in _refine.details.\
\
                   sum|F~obs~ - F~calc~|\
               R = ---------------------\
                        sum|F~obs~|\
\
               F~obs~  = the observed structure factor amplitudes\
               F~calc~ = the calculated structure factor amplitudes\
\
               sum is taken over the specified reflections'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 953, 'ls_r_factor_r_free', 'ls_r_factor_r_free', 121, 'N', 
        '              Residual factor R for reflections that satisfy the resolution\
               limits established by _refine.ls_d_res_high and\
               _refine.ls_d_res_low and the observation limit established by\
               _reflns.observed_criterion, and that were used as the test\
               (i.e., excluded from refinement) reflections when refinement\
               included calculation of a "free" R factor. Details of how\
               reflections were assigned to the working and test sets are\
               given in _reflns.R_free_details.\
\
                   sum|F~obs~ - F~calc~|\
               R = ---------------------\
                        sum|F~obs~|\
\
               F~obs~  = the observed structure factor amplitudes\
               F~calc~ = the calculated structure factor amplitudes\
\
               sum is taken over the specified reflections'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 954, 'ls_r_factor_r_free_error', 'ls_r_factor_r_free_error', 121, 'N', 
        '              The estimated error in _refine.ls_R_factor_R_free.\
               The method used to estimate the error is described in the\
               item _refine.ls_R_factor_R_free_error_details.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 955, 'ls_r_factor_r_free_error_detai', 'ls_r_factor_r_free_error_details', 121, 'N', 
        '              Special aspects of the method used to estimated the error in\
               _refine.ls_R_factor_R_free.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 956, 'ls_r_factor_r_work', 'ls_r_factor_r_work', 121, 'N', 
        '              Residual factor R for reflections that satisfy the resolution\
               limits established by _refine.ls_d_res_high and\
               _refine.ls_d_res_low and the observation limit established by\
               _reflns.observed_criterion, and that were used as the working\
               (i.e., included in refinement) reflections when refinement\
               included calculation of a "free" R factor. Details of how\
               reflections were assigned to the working and test sets are\
               given in _reflns.R_free_details.\
\
               _refine.ls_R_factor_obs should not be confused with\
               _refine.ls_R_factor_R_work; the former reports the results of a\
               refinement in which all observed reflections were used, the\
               latter a refinement in which a subset of the observed\
               reflections were excluded from refinement for the calculation\
               of a "free" R factor. However, it would be meaningful to quote\
               both values if a "free" R factor were calculated for most of\
               the refinement, but all of the observed reflections were used\
               in the final rounds of refinement; such a protocol should be\
               explained in _refine.details.\
\
                   sum|F~obs~ - F~calc~|\
               R = ---------------------\
                        sum|F~obs~|\
\
               F~obs~  = the observed structure factor amplitudes\
               F~calc~ = the calculated structure factor amplitudes\
\
               sum is taken over the specified reflections'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 957, 'ls_r_fsqd_factor_obs', 'ls_r_fsqd_factor_obs', 121, 'N', 
        '              Residual factor R(Fsqd) for reflections that satisfy the\
               resolution limits established by _refine.ls_d_res_high and\
               _refine.ls_d_res_low and the observation limit established by\
               _reflns.observed_criterion, calculated on the squares of the\
               observed and calculated structure factor amplitudes.\
\
                         sum|F~obs~^2^ - F~calc~^2^|\
               R(Fsqd) = ---------------------------\
                                sum|F~obs~^2^|\
\
               F~obs~^2^  = squares of the observed structure factor amplitudes\
               F~calc~^2^ = squares of the calculated structure factor\
                            amplitudes\
\
               sum is taken over the specified reflections'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 958, 'ls_r_i_factor_obs', 'ls_r_i_factor_obs', 121, 'N', 
        '              Residual factor R(I) for reflections that satisfy the\
               resolution limits established by _refine.ls_d_res_high and\
               _refine.ls_d_res_low and the observation limit established by\
               _reflns.observed_criterion, calculated on the estimated\
               reflection intensities.\
\
               This is most often calculated in Rietveld refinements of powder\
               data, where it is referred to as R~B~ or R~Bragg~.\
\
                      sum|I~obs~ - I~calc~|\
               R(I) = ---------------------\
                           sum|I~obs~|\
\
               I~obs~  = the net observed intensities \
               I~calc~ = the net calculated intensities\
\
               sum is taken over the specified reflections'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 959, 'ls_redundancy_reflns_all', 'ls_redundancy_reflns_all', 121, 'N', 
        '              The ratio of the total number of observations of the \
               reflections that satisfy the resolution limits established by\
               _refine.ls_d_res_high and _refine.ls_d_res_low to the number\
               of crystallographically unique reflections that satisfy those\
               same limits.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 960, 'ls_redundancy_reflns_obs', 'ls_redundancy_reflns_obs', 121, 'N', 
        '              The ratio of the total number of observations of the \
               reflections that satisfy the resolution limits established by\
               _refine.ls_d_res_high and _refine.ls_d_res_low and the\
               observation limit established by _reflns.observed_criterion to\
               the number of crystallographically unique reflections that\
               satisfy those same limits.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 961, 'ls_restrained_s_all', 'ls_restrained_s_all', 121, 'N', 
        '              The least-squares goodness-of-fit parameter S'' for all reflection\
               data, after the final cycle of least squares. This parameter\
               explicitly includes the restraints applied in the least-squares\
               process. See also the definition of\
               _refine.ls_goodness_of_fit_all.\
\
                    (   sum   |w    |Y~obs~  - Y~calc~|^2^| )^1/2^\
                    ( + sum~r~|w~r~ |P~calc~ - P~targ~|^2^| )\
               S'' = ( ------------------------------------- )\
                    (      N~ref~ + N~restr~ - N~param~     )\
\
               Y~obs~   = the observed coefficients\
                          (see _refine.ls_structure_factor_coef)\
               Y~calc~  = the observed coefficients\
                          (see _refine.ls_structure_factor_coef)\
               w        = the least-squares reflection weight\
                          [1/(e.s.d. squared)]\
\
               P~calc~  = the calculated restraint values\
               P~targ~  = the target restraint values\
               w~r~     = the restraint weight\
\
               N~refr~  = the number of reflections used in the refinement\
                          (see _refine.ls_number_reflns_obs)\
               N~restr~ = the number of restraints\
                          (see _refine.ls_number_restraints)\
               N~param~ = the number of refined parameters\
                          (see _refine.ls_number_parameters)\
\
               sum  is taken over the specified reflection data\
               sumr is taken over the restraint data'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 962, 'ls_restrained_s_obs', 'ls_restrained_s_obs', 121, 'N', 
        '              The least-squares goodness-of-fit parameter S'' for reflection\
               data classified as observed (see _reflns.observed_criterion)\
               after the final cycle of least squares. This parameter explicitly\
               includes the restraints applied in the least-squares process. See\
               also the definition of _refine.ls_goodness_of_fit_obs.\
\
                    (   sum   |w    |Y~obs~  - Y~calc~|^2^| )^1/2^\
                    ( + sum~r~|w~r~ |P~calc~ - P~targ~|^2^| )\
               S'' = ( ------------------------------------- )\
                    (      N~ref~ + N~restr~ - N~param~     )\
\
               Y~obs~   = the observed coefficients\
                          (see _refine.ls_structure_factor_coef)\
               Y~calc~  = the observed coefficients\
                          (see _refine.ls_structure_factor_coef)\
               w        = the least-squares reflection weight\
                          [1/(e.s.d. squared)]\
\
               P~calc~  = the calculated restraint values\
               P~targ~  = the target restraint values\
               w~r~     = the restraint weight\
\
               N~refr~  = the number of reflections used in the refinement\
                          (see _refine.ls_number_reflns_obs)\
               N~restr~ = the number of restraints\
                          (see _refine.ls_number_restraints)\
               N~param~ = the number of refined parameters\
                          (see _refine.ls_number_parameters)\
\
               sum  is taken over the specified reflection data\
               sumr is taken over the restraint data'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 963, 'ls_shift_over_esd_max', 'ls_shift_over_esd_max', 121, 'N', 
        '              The largest ratio of the final least-squares parameter shift\
               divided by the final standard uncertainty (e.s.d.).'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 964, 'ls_shift_over_esd_mean', 'ls_shift_over_esd_mean', 121, 'N', 
        '              The average ratio of the final least-squares parameter shift\
               divided by the final standard uncertainty (e.s.d.).'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 965, 'ls_structure_factor_coef', 'ls_structure_factor_coef', 121, 'N', 
        '              Structure-factor coefficient |F|, F^2^ or I, used in the least-\
               squares refinement process.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 966, 'ls_weighting_details', 'ls_weighting_details', 121, 'N', 
        '              A description of special aspects of the weighting scheme used\
               in least-squares refinement. Used to describe the weighting\
               when the value of _refine.ls_weighting_scheme is specified\
               as ''calc''.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 967, 'ls_weighting_scheme', 'ls_weighting_scheme', 121, 'N', 
        '              The weighting scheme applied in the least-squares process. The\
               standard code may be followed by a description of the weight\
               (but see _refine_ls_weighting_details for a preferred approach).'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 968, 'ls_wr_factor_all', 'ls_wr_factor_all', 121, 'N', 
        '              Weighted residual factor wR for all reflections that satisfy the\
               resolution limits established by _refine.ls_d_res_high and\
               _refine.ls_d_res_low.\
\
                    ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^\
               wR = ( ---------------------------- )\
                    (        sum|w Y~obs~^2^|      )\
\
               Y~obs~  = the observed amplitude specified by\
                         _refine.ls_structure_factor_coef\
               Y~calc~ = the calculated amplitude specified by\
                         _refine.ls_structure_factor_coef\
               w       = the least squares weight\
\
               sum is taken over the specified reflections'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 969, 'ls_wr_factor_obs', 'ls_wr_factor_obs', 121, 'N', 
        '              Weighted residual factor wR for reflections that satisfy the\
               resolution limits established by _refine.ls_d_res_high and\
               _refine.ls_d_res_low and the obervation limit established by\
               _reflns.observed_criterion.\
\
                    ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^\
               wR = ( ---------------------------- )\
                    (        sum|w Y~obs~^2^|      )\
\
               Y~obs~  = the observed amplitude specified by\
                         _refine.ls_structure_factor_coef\
               Y~calc~ = the calculated amplitude specified by\
                         _refine.ls_structure_factor_coef\
               w       = the least squares weight\
\
               sum is taken over the specified reflections'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 970, 'ls_wr_factor_r_free', 'ls_wr_factor_r_free', 121, 'N', 
        '              Weighted residual factor wR for reflections that satisfy the\
               resolution limits established by _refine.ls_d_res_high and\
               _refine.ls_d_res_low and the observation limit established by\
               _reflns.observed_criterion, and that were used as the test\
               (i.e., excluded from refinement) reflections when refinement\
               included calculation of a "free" R factor. Details of how\
               reflections were assigned to the working and test sets are\
               given in _reflns.R_free_details.\
\
                    ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^\
               wR = ( ---------------------------- )\
                    (        sum|w Y~obs~^2^|      )\
\
               Y~obs~  = the observed amplitude specified by\
                         _refine.ls_structure_factor_coef\
               Y~calc~ = the calculated amplitude specified by\
                         _refine.ls_structure_factor_coef\
               w       = the least squares weight\
\
               sum is taken over the specified reflections'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 971, 'ls_wr_factor_r_work', 'ls_wr_factor_r_work', 121, 'N', 
        '              Weighted residual factor wR for reflections that satisfy the\
               resolution limits established by _refine.ls_d_res_high and\
               _refine.ls_d_res_low and the observation limit established by\
               _reflns.observed_criterion, and that were used as the working\
               (i.e., included in refinement) reflections when refinement\
               included calculation of a "free" R factor. Details of how\
               reflections were assigned to the working and test sets are\
               given in _reflns.R_free_details.\
\
                    ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^\
               wR = ( ---------------------------- )\
                    (        sum|w Y~obs~^2^|      )\
\
               Y~obs~  = the observed amplitude specified by\
                         _refine.ls_structure_factor_coef\
               Y~calc~ = the calculated amplitude specified by\
                         _refine.ls_structure_factor_coef\
               w       = the least squares weight\
\
               sum is taken over the specified reflections'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 972, 'occupancy_max', 'occupancy_max', 121, 'N', 
        '              The maximum value for occupancy found in the coordinate set.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 973, 'occupancy_min', 'occupancy_min', 121, 'N', 
        '              The minimum value for occupancy found in the coordinate set.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 974, 'solvent_model_details', 'solvent_model_details', 121, 'N', 
        '              Special aspects of the solvent model used in refinement.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 975, 'solvent_model_param_bsol', 'solvent_model_param_bsol', 121, 'N', 
        '              The value of the BSOL solvent model parameter describing \
               the average isotropic temperature factor of disordered\
               solvent atoms.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 976, 'solvent_model_param_ksol', 'solvent_model_param_ksol', 121, 'N', 
        '              The value of the KSOL solvent model parameter describing \
               the ratio of electron density in the bulk solvent to the \
               electron density in the molecular solute.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 977, 'pdbx_ls_sigma_I', 'pdbx_ls_sigma_I', 121, 'N', 
        '              Data cutoff (SIGMA(I))'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 978, 'pdbx_ls_sigma_F', 'pdbx_ls_sigma_F', 121, 'N', 
        '              Data cutoff (SIGMA(F))'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 979, 'pdbx_data_cutoff_high_absF', 'pdbx_data_cutoff_high_absF', 121, 'N', 
        '              Value of F at "high end" of data cutoff.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 980, 'pdbx_data_cutoff_high_rms_absF', 'pdbx_data_cutoff_high_rms_absF', 121, 'N', 
        '              Value of RMS |F| used as high data cutoff.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 981, 'pdbx_data_cutoff_low_absF', 'pdbx_data_cutoff_low_absF', 121, 'N', 
        '              Value of F at "low end" of data cutoff.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 982, 'pdbx_isotropic_thermal_model', 'pdbx_isotropic_thermal_model', 121, 'N', 
        '\
               Whether the structure was refined with indvidual\
               isotropic, anisotropic or overall temperature factor.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 983, 'pdbx_ls_cross_valid_method', 'pdbx_ls_cross_valid_method', 121, 'N', 
        '\
               Whether the cross validataion method was used through\
               out or only at the end.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 984, 'pdbx_method_to_determine_struc', 'pdbx_method_to_determine_struct', 121, 'N', 
        '                 Method(s) used to determine the structure.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 985, 'pdbx_starting_model', 'pdbx_starting_model', 121, 'N', 
        '                 Starting model for refinement.  Starting model for \
                  molecular replacement should refer to a previous\
                  structure or experiment.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 986, 'pdbx_stereochemistry_target_va', 'pdbx_stereochemistry_target_values', 121, 'N', 
        '                  Stereochemistry target values used in refinement. '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 987, 'pdbx_R_Free_selection_details', 'pdbx_R_Free_selection_details', 121, 'N', 
        '            Details of the manner in which the cross validation \
             reflections were selected.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 988, 'pdbx_stereochem_target_val_spe', 'pdbx_stereochem_target_val_spec_case', 121, 'N', 
        '\
                  Special case of stereochemistry target values used\
                  in SHELXL refinement.  \
'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 989, 'pdbx_overall_ESU_R', 'pdbx_overall_ESU_R', 121, 'N', 
        '              Overall estimated standard uncertainties of positional\
               parameters based on R value.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 990, 'pdbx_overall_ESU_R_Free', 'pdbx_overall_ESU_R_Free', 121, 'N', 
        '              Overall estimated standard uncertainties of positional\
               parameters based on R value.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 991, 'pdbx_solvent_vdw_probe_radii', 'pdbx_solvent_vdw_probe_radii', 121, 'N', 
        '              CCP4 solvent proble van der Waals radii '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 992, 'pdbx_solvent_ion_probe_radii', 'pdbx_solvent_ion_probe_radii', 121, 'N', 
        '              CCP4 solvent ion proble radii '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 993, 'pdbx_solvent_shrinkage_radii', 'pdbx_solvent_shrinkage_radii', 121, 'N', 
        '              CCP4 solvent shrinkage radii '
     ) ;
INSERT into MMS_CATEGORY ( category_key, table_name, id, mandatory, next_record, description )
    VALUES ( 122, 'REFINE_ANALYZE', 'refine_analyze', 'N', 0, 
        '              Data items in the REFINE_ANALYZE category record details\
               about the refined structure that are often used to analyze the\
               refinement and asses its quality. A given computer program\
               may or may not produce values corresponding to these data\
               names.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 994, 'entry_id', 'entry_id', 122, 'Y', 
        '              This data item is a pointer to _entry.id in the ENTRY category.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 995, 'luzzati_coordinate_error_obs', 'luzzati_coordinate_error_obs', 122, 'N', 
        '              The estimated coordinate error obtained from the plot of \
               the R value versus sin(theta)/lambda for reflections classified\
               as observed.\
\
               Ref:  Luzzati, V. (1952). Acta Cryst. 5, 134-136.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 996, 'luzzati_d_res_low_obs', 'luzzati_d_res_low_obs', 122, 'N', 
        '              The value of the low resolution cutoff used in \
               constructing the Luzzati plot for reflections classified as\
               observed.\
\
               Ref:  Luzzati, V. (1952). Acta Cryst. 5, 134-136.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 997, 'luzzati_sigma_a_obs', 'luzzati_sigma_a_obs', 122, 'N', 
        '              The value of sigma~a~ used in constructing the Luzzati plot for\
               reflections classified as observed. The details of the\
               estimation of sigma~a~ can be specified in\
               _refine_analyze.Luzzati_sigma_a_obs_details.\
\
               Ref:  Luzzati, V. (1952). Acta Cryst. 5, 134-136.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 998, 'luzzati_sigma_a_obs_details', 'luzzati_sigma_a_obs_details', 122, 'N', 
        '              Special aspects of the estimation of sigma~a~ for the \
               reflections classified as observed.\
\
               Ref:  Luzzati, V. (1952). Acta Cryst. 5, 134-136.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 999, 'luzzati_coordinate_error_free', 'luzzati_coordinate_error_free', 122, 'N', 
        '              The estimated coordinate error obtain from the plot of \
               the R value versus sin(theta)/lambda for the reflections\
               treated as a test set in refinement. \
\
               Ref:  Luzzati, V. (1952). Acta Cryst. 5, 134-136.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1000, 'luzzati_d_res_low_free', 'luzzati_d_res_low_free', 122, 'N', 
        '              The value of the low resolution cutoff used in constructing the\
               Luzzati plot for reflections treated as a test set in \
               refinement.\
\
               Ref:  Luzzati, V. (1952). Acta Cryst. 5, 134-136.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1001, 'luzzati_sigma_a_free', 'luzzati_sigma_a_free', 122, 'N', 
        '              The value of sigma~a~ used in constructing the Luzzati plot for\
               the reflections treated as a test set in refinement. The\
               details of the estimation of sigma~a~ can be specified\
               in _refine_analyze.Luzzati_sigma_a_free_details.\
\
               Ref:  Luzzati, V. (1952). Acta Cryst. 5, 134-136.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1002, 'luzzati_sigma_a_free_details', 'luzzati_sigma_a_free_details', 122, 'N', 
        '              The details of the estimation of sigma~a~ for the reflections\
               treated as a test set in refinement.\
\
               Ref:  Luzzati, V. (1952). Acta Cryst. 5, 134-136.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1003, 'number_disordered_residues', 'number_disordered_residues', 122, 'N', 
        '              The number of discretely disorded residues in the refined model.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1004, 'occupancy_sum_hydrogen', 'occupancy_sum_hydrogen', 122, 'N', 
        '              The sum of the occupancies of the hydrogen atoms in the refined\
               model.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1005, 'occupancy_sum_non_hydrogen', 'occupancy_sum_non_hydrogen', 122, 'N', 
        '              The sum of the occupancies of the non-hydrogen atoms in the\
                refined model.'
     ) ;
INSERT into MMS_CATEGORY ( category_key, table_name, id, mandatory, next_record, description )
    VALUES ( 123, 'REFINE_B_ISO', 'refine_b_iso', 'N', 0, 
        '              Data items in the REFINE_B_ISO category record details about\
               the treatment of isotropic B (temperature) factors during\
               refinement.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1006, 'class_atoms', 'class_atoms', 123, 'Y', 
        '              A class of atoms treated similarly for isotropic B (temperature)\
               factor refinement.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1007, 'details', 'details', 123, 'N', 
        '              A description of special aspects of the isotropic B (temperature)\
               factor refinement for the class of atoms described in\
               _refine_B_iso.class.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1008, 'treatment', 'treatment', 123, 'N', 
        '              The treatment of isotropic B (temperature) factor refinement for\
               a class of atoms defined in _refine_B_iso.class.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1009, 'value', 'value', 123, 'N', 
        '              The value of the isotropic B (temperature) factor assigned to a\
               class of atoms defined in _refine_B_iso.class. Meaningful only\
               for atoms with fixed isotropic B (temperature) factors.'
     ) ;
INSERT into MMS_CATEGORY ( category_key, table_name, id, mandatory, next_record, description )
    VALUES ( 124, 'REFINE_HIST', 'refine_hist', 'N', 0, 
        '              Data items in the REFINE_HIST category record details about the\
               various steps along the way in the refinement of the structure.\
               These data items are not meant to be as thorough a description\
               of the refinement as is provided for the final model in other\
               categories; rather, these data items provide a mechanism for\
               sketching out the progress of the refinement, supported by a\
               small set of representative statistics.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1010, 'cycle_id', 'cycle_id', 124, 'Y', 
        '              The value of refine_hist.cycle_id must uniquely identify a record\
               in the REFINE_HIST list.\
\
               Note that this item need not be a number; it can be any unique\
               identifier.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1011, 'details', 'details', 124, 'N', 
        '              Description of special aspects of this cycle of the refinement\
               process.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1012, 'd_res_high', 'd_res_high', 124, 'Y', 
        '              The highest resolution for the interplanar spacing in the\
               reflection data for this cycle of refinement.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1013, 'd_res_low', 'd_res_low', 124, 'Y', 
        '              The lowest resolution for the interplanar spacing in the\
               reflection data for this cycle of refinement.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1014, 'number_atoms_solvent', 'number_atoms_solvent', 124, 'N', 
        '              The number of solvent atoms that were included in the model at\
               this cycle of the refinement.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1015, 'number_atoms_total', 'number_atoms_total', 124, 'N', 
        '              The total number of atoms that were included in the model at\
               this cycle of the refinement.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1016, 'number_reflns_all', 'number_reflns_all', 124, 'N', 
        '              The number of reflections that satisfy the resolution limits\
               established by _refine_hist.d_res_high and\
               _refine_hist.d_res_low.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1017, 'number_reflns_obs', 'number_reflns_obs', 124, 'N', 
        '              The number of reflections that satisfy the resolution limits\
               established by _refine_hist.d_res_high and\
               _refine_hist.d_res_low and the observation criterion\
               established by _reflns.observed_criterion.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1018, 'number_reflns_R_free', 'number_reflns_R_free', 124, 'N', 
        '              The number of reflections that satisfy the resolution limits\
               established by _refine_hist.d_res_high and\
               _refine_hist.d_res_low and the observation limit\
               established by _reflns.observed_criterion, and that were used\
               as the test (i.e., excluded from refinement) reflections when\
               refinement included calculation of a "free" R factor. Details\
               of how reflections were assigned to the working and test sets\
               are given in _reflns.R_free_details.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1019, 'number_reflns_R_work', 'number_reflns_R_work', 124, 'N', 
        '              The number of reflections that satisfy the resolution limits\
               established by _refine_hist.d_res_high and\
               _refine_hist.d_res_low and the observation limit\
               established by _reflns.observed_criterion, and that were used\
               as the working (i.e., included in refinement) reflections when\
               refinement included calculation of a "free" R factor. Details\
               of how reflections were assigned to the working and test sets\
               are given in _reflns.R_free_details.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1020, 'r_factor_all', 'r_factor_all', 124, 'N', 
        '              Residual factor R for reflections that satisfy the resolution\
               limits established by _refine_hist.d_res_high and\
               _refine_hist.d_res_low.\
\
                   sum|F~obs~ - F~calc~|\
               R = ---------------------\
                        sum|F~obs~|\
\
               F~obs~  = the observed structure factor amplitudes\
               F~calc~ = the calculated structure factor amplitudes\
\
               sum is taken over the specified reflections'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1021, 'r_factor_obs', 'r_factor_obs', 124, 'N', 
        '              Residual factor R for reflections that satisfy the resolution\
               limits established by _refine_hist.d_res_high and\
               _refine_hist.d_res_low and the observation criterion\
               established by _reflns.observed_criterion.\
\
                   sum|F~obs~ - F~calc~|\
               R = ---------------------\
                        sum|F~obs~|\
\
               F~obs~  = the observed structure factor amplitudes\
               F~calc~ = the calculated structure factor amplitudes\
\
               sum is taken over the specified reflections'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1022, 'r_factor_r_free', 'r_factor_r_free', 124, 'N', 
        '              Residual factor R for reflections that satisfy the resolution\
               limits established by _refine_hist.d_res_high and\
               _refine_hist.d_res_low and the observation limit\
               established by _reflns.observed_criterion, and that were used\
               as the test (i.e., excluded from refinement) reflections when\
               refinement included calculation of a "free" R factor. Details\
               of how reflections were assigned to the working and test sets\
               are given in _reflns.R_free_details.\
\
                   sum|F~obs~ - F~calc~|\
               R = ---------------------\
                        sum|F~obs~|\
\
               F~obs~  = the observed structure factor amplitudes\
               F~calc~ = the calculated structure factor amplitudes\
\
               sum is taken over the specified reflections'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1023, 'r_factor_r_work', 'r_factor_r_work', 124, 'N', 
        '              Residual factor R for reflections that satisfy the resolution\
               limits established by _refine_hist.d_res_high and\
               _refine_hist.d_res_low and the observation limit\
               established by _reflns.observed_criterion, and that were used\
               as the working (i.e., included in refinement) reflections when\
               refinement included calculation of a "free" R factor. Details\
               of how reflections were assigned to the working and test sets\
               are given in _reflns.R_free_details.\
\
                   sum|F~obs~ - F~calc~|\
               R = ---------------------\
                        sum|F~obs~|\
\
               F~obs~  = the observed structure factor amplitudes\
               F~calc~ = the calculated structure factor amplitudes\
\
               sum is taken over the specified reflections'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1024, 'pdbx_number_atoms_protein', 'pdbx_number_atoms_protein', 124, 'N', 
        '              Number of protein atoms included in refinement'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1025, 'pdbx_number_atoms_nucleic_acid', 'pdbx_number_atoms_nucleic_acid', 124, 'N', 
        '              Number of nucleic atoms included in refinement'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1026, 'pdbx_number_atoms_ligand', 'pdbx_number_atoms_ligand', 124, 'N', 
        '              Number of ligand atoms included in refinement'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1027, 'pdbx_number_atoms_lipid', 'pdbx_number_atoms_lipid', 124, 'N', 
        '              Number of lipid atoms included in refinement'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1028, 'pdbx_number_atoms_carb', 'pdbx_number_atoms_carb', 124, 'N', 
        '              Number of carbohydrate atoms included in refinement'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1029, 'pdbx_pseudo_atom_details', 'pdbx_pseudo_atom_details', 124, 'N', 
        '              Details of pseduo atoms used to model unexplained density'
     ) ;
INSERT into MMS_CATEGORY ( category_key, table_name, id, mandatory, next_record, description )
    VALUES ( 125, 'REFINE_LS_RESTR', 'refine_ls_restr', 'N', 0, 
        '              Data items in the REFINE_LS_RESTR category record details about\
               the restraints applied to various classes of parameters during\
               least-squares refinement.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1030, 'criterion', 'criterion', 125, 'N', 
        '              A criterion used to define a parameter value that deviates\
               significantly from its ideal value in the model obtained by\
               restrained least-squares refinement.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1031, 'dev_ideal', 'dev_ideal', 125, 'N', 
        '              For the given parameter type, the root-mean-square deviation\
               between the ideal values used as restraints in the least-squares\
               refinement and the values obtained by refinement. For instance,\
               bond distances may deviate by 0.018 \\%A (r.m.s.) from ideal\
               values in current model.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1032, 'number2', 'number', 125, 'N', 
        '              The number of parameters of this type subjected to restraint in\
               least-squares refinement.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1033, 'rejects', 'rejects', 125, 'N', 
        '              The number of parameters of this type that deviate from ideal\
               values by more than the amount defined in\
               _refine_ls_restr.criterion in the model obtained by restrained\
               least-squares refinement.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1034, 'dev_ideal_target', 'dev_ideal_target', 125, 'N', 
        '              For the given parameter type, the target root-mean-square\
               deviation between the ideal values used as restraints in the\
               least-squares refinement and the values obtained by refinement.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1035, 'type', 'type', 125, 'Y', 
        '              The type of the parameter being restrained.\
\
               Explicit sets of data values are provided for the programs\
               PROTIN/PROLSQ (beginning with p_) and RESTRAIN (beginning with\
               RESTRAIN_). As computer programs will evolve, these data values\
               are given as examples, and not as an enumeration list. Computer\
               programs converting a data block to a refinement table will\
               expect the exact form of the data values given here to be used.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1036, 'weight', 'weight', 125, 'N', 
        '              The weighting value applied to this type of restraint in\
               least-squares refinement.'
     ) ;
INSERT into MMS_CATEGORY ( category_key, table_name, id, mandatory, next_record, description )
    VALUES ( 126, 'REFINE_LS_RESTR_NCS', 'refine_ls_restr_ncs', 'N', 0, 
        '              Data items in the REFINE_LS_RESTR_NCS category record details \
               about the restraints applied to atomic positions in domains\
               related by non-crystallographic symmetry during least-squares\
               refinement, and also about the deviation of the restrained\
               atomic parameters at the conclusion of refinement.  It is\
               expected that these values will only be reported once for each\
               set of restrained domains.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1037, 'dom_id', 'dom_id', 126, 'Y', 
        '              This data item is a pointer to _struct_ncs_dom.id in the \
               STRUCT_NCS_DOM category.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1038, 'ncs_model_details', 'ncs_model_details', 126, 'N', 
        '              Special aspects of the manner in which non-crystallographic\
               restraints were applied to atomic parameters in the domain\
               specified by _refine_ls_restr_ncs.dom_id and equivalent\
               atomic parameters in the domains against which it was restrained.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1039, 'weight_position', 'weight_position', 126, 'N', 
        '              The value of the weighting coefficient used in\
               non-crystallographic restraint of atomic positions in the\
               domain specified by _refine_ls_restr_ncs.dom_id to equivalent\
               atomic positions in the domains against which it was restrained.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1040, 'weight_b_iso', 'weight_b_iso', 126, 'N', 
        '              The value of the weighting coefficient used in \
               non-crystallographic restraint of isotropic thermal factors in \
               the domain specified by _refine_ls_restr_ncs.dom_id to \
               equivalent isotropic thermal factors in the domains against \
               which it was restrained.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1041, 'rms_dev_position', 'rms_dev_position', 126, 'N', 
        '              The root-mean-square deviation in equivalent atomic positions in\
               the domain specified by _refine_ls_restr_ncs.dom_id and in the\
               domains against which it was restrained.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1042, 'rms_dev_b_iso', 'rms_dev_b_iso', 126, 'N', 
        '              The root-mean-square deviation in equivalent isotropic thermal\
               factors in the domain specified by _refine_ls_restr_ncs.dom_id\
               and in the domains against which it was restrained.'
     ) ;
INSERT into MMS_CATEGORY ( category_key, table_name, id, mandatory, next_record, description )
    VALUES ( 127, 'REFINE_LS_SHELL', 'refine_ls_shell', 'N', 0, 
        '              Data items in the REFINE_LS_SHELL category record details about\
               the results of least-squares refinement, broken out by shells of\
               resolution.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1043, 'd_res_high', 'd_res_high', 127, 'Y', 
        '              The highest resolution for the interplanar spacing in the\
               reflection data in this shell. This is the largest d value.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1044, 'd_res_low', 'd_res_low', 127, 'Y', 
        '              The lowest resolution for the interplanar spacing in the\
               reflection data in this shell. This is the smallest d value.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1045, 'number_reflns_all', 'number_reflns_all', 127, 'N', 
        '              The number of reflections that satisfy the resolution limits\
               established by _refine_ls_shell.d_res_high and\
               _refine_ls_shell.d_res_low.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1046, 'number_reflns_obs', 'number_reflns_obs', 127, 'N', 
        '              The number of reflections that satisfy the resolution limits\
               established by _refine_ls_shell.d_res_high and\
               _refine_ls_shell.d_res_low and the observation criterion\
               established by _reflns.observed_criterion.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1047, 'number_reflns_r_free', 'number_reflns_r_free', 127, 'N', 
        '              The number of reflections that satisfy the resolution limits\
               established by _refine_ls_shell.d_res_high and\
               _refine_ls_shell.d_res_low and the observation limit\
               established by _reflns.observed_criterion, and that were used\
               as the test (i.e., excluded from refinement) reflections when\
               refinement included calculation of a "free" R factor. Details\
               of how reflections were assigned to the working and test sets\
               are given in _reflns.R_free_details.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1048, 'number_reflns_r_work', 'number_reflns_r_work', 127, 'N', 
        '              The number of reflections that satisfy the resolution limits\
               established by _refine_ls_shell.d_res_high and\
               _refine_ls_shell.d_res_low and the observation limit\
               established by _reflns.observed_criterion, and that were used\
               as the working (i.e., included in refinement) reflections when\
               refinement included calculation of a "free" R factor. Details\
               of how reflections were assigned to the working and test sets\
               are given in _reflns.R_free_details.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1049, 'percent_reflns_obs', 'percent_reflns_obs', 127, 'N', 
        '              The number of reflections that satisfy the resolution limits\
               established by _refine_ls_shell.d_res_high and\
               _refine_ls_shell.d_res_low and the observation criterion\
               established by _reflns.observed_criterion, expressed as a\
               percentage of the number of geometrically observable\
               reflections that satisfy the resolution limits.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1050, 'percent_reflns_r_free', 'percent_reflns_r_free', 127, 'N', 
        '              The number of reflections that satisfy the resolution limits\
               established by _refine_ls_shell.d_res_high and\
               _refine_ls_shell.d_res_low and the observation limit\
               established by _reflns.observed_criterion, and that were used\
               as the test (i.e., excluded from refinement) reflections when\
               refinement included calculation of a "free" R factor,\
               expressed as a percentage of the number of geometrically\
               observable reflection that satisfy the reflection limits.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1051, 'r_factor_all', 'r_factor_all', 127, 'N', 
        '              Residual factor R for reflections that satisfy the resolution\
               limits established by _refine_ls_shell.d_res_high and\
               _refine_ls_shell.d_res_low.\
\
                   sum|F~obs~ - F~calc~|\
               R = ---------------------\
                        sum|F~obs~|\
\
               F~obs~  = the observed structure factor amplitudes\
               F~calc~ = the calculated structure factor amplitudes\
\
               sum is taken over the specified reflections'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1052, 'r_factor_obs', 'r_factor_obs', 127, 'N', 
        '              Residual factor R for reflections that satisfy the resolution\
               limits established by _refine_ls_shell.d_res_high and\
               _refine_ls_shell.d_res_low and the observation criterion\
               established by _reflns.observed_criterion.\
\
                   sum|F~obs~ - F~calc~|\
               R = ---------------------\
                        sum|F~obs~|\
\
               F~obs~  = the observed structure factor amplitudes\
               F~calc~ = the calculated structure factor amplitudes\
\
               sum is taken over the specified reflections'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1053, 'r_factor_r_free', 'r_factor_r_free', 127, 'N', 
        '              Residual factor R for reflections that satisfy the resolution\
               limits established by _refine_ls_shell.d_res_high and\
               _refine_ls_shell.d_res_low and the observation limit\
               established by _reflns.observed_criterion, and that were used\
               as the test (i.e., excluded from refinement) reflections when\
               refinement included calculation of a "free" R factor. Details\
               of how reflections were assigned to the working and test sets\
               are given in _reflns.R_free_details.\
\
                   sum|F~obs~ - F~calc~|\
               R = ---------------------\
                        sum|F~obs~|\
\
               F~obs~  = the observed structure factor amplitudes\
               F~calc~ = the calculated structure factor amplitudes\
\
               sum is taken over the specified reflections'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1054, 'r_factor_r_free_error', 'r_factor_r_free_error', 127, 'N', 
        '              The estimated error in _refine_ls_shell.R_factor_R_free.\
               The method used to estimate the error is described in the\
               item _refine.ls_R_factor_R_free_error_details.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1055, 'r_factor_r_work', 'r_factor_r_work', 127, 'N', 
        '              Residual factor R for reflections that satisfy the resolution\
               limits established by _refine_ls_shell.d_res_high and\
               _refine_ls_shell.d_res_low and the observation limit\
               established by _reflns.observed_criterion, and that were used\
               as the working (i.e., included in refinement) reflections when\
               refinement included calculation of a "free" R factor. Details\
               of how reflections were assigned to the working and test sets\
               are given in _reflns.R_free_details.\
\
                   sum|F~obs~ - F~calc~|\
               R = ---------------------\
                        sum|F~obs~|\
\
               F~obs~  = the observed structure factor amplitudes\
               F~calc~ = the calculated structure factor amplitudes\
\
               sum is taken over the specified reflections'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1056, 'redundancy_reflns_all', 'redundancy_reflns_all', 127, 'N', 
        '              The ratio of the total number of observations of the reflections\
               that satisfy the resolution limits established by\
               _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low\
               to the number of crystallographically unique reflections that\
               satisfy those same limits.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1057, 'redundancy_reflns_obs', 'redundancy_reflns_obs', 127, 'N', 
        '              The ratio of the total number of observations of the\
               reflections that satisfy the resolution limits established by\
               _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low and\
               the observation criterion established by\
               _reflns.observed_criterion to the number of crystallographically\
               unique reflections that satisfy those same limits.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1058, 'wr_factor_all', 'wr_factor_all', 127, 'N', 
        '              Weighted residual factor wR for reflections that satisfy the\
               resolution limits established by _refine_ls_shell.d_res_high\
               and _refine_ls_shell.d_res_low.\
\
                    ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^\
               wR = ( ---------------------------- )\
                    (        sum|w Y~obs~^2^|      )\
\
               Y~obs~  = the observed amplitude specified by\
                         _refine.ls_structure_factor_coef\
               Y~calc~ = the calculated amplitude specified by\
                         _refine.ls_structure_factor_coef\
               w       = the least squares weight\
\
               sum is taken over the specified reflections'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1059, 'wr_factor_obs', 'wr_factor_obs', 127, 'N', 
        '              Weighted residual factor wR for reflections that satisfy the\
               resolution limits established by _refine_ls_shell.d_res_high\
               and _refine_ls_shell.d_res_low and the observation criterion\
               established by _reflns.observed_criterion.\
\
                    ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^\
               wR = ( ---------------------------- )\
                    (        sum|w Y~obs~^2^|      )\
\
               Y~obs~  = the observed amplitude specified by\
                         _refine.ls_structure_factor_coef\
               Y~calc~ = the calculated amplitude specified by\
                         _refine.ls_structure_factor_coef\
               w       = the least squares weight\
\
               sum is taken over the specified reflections'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1060, 'wr_factor_r_free', 'wr_factor_r_free', 127, 'N', 
        '              Weighted residual factor wR for reflections that satisfy the\
               resolution limits established by _refine_ls_shell.d_res_high\
               and _refine_ls_shell.d_res_low and the observation limit\
               established by _reflns.observed_criterion, and that were used\
               as the test (i.e., excluded from refinement) reflections when\
               refinement included calculation of a "free" R factor. Details\
               of how reflections were assigned to the working and test sets\
               are given in _reflns.R_free_details.\
\
                    ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^\
               wR = ( ---------------------------- )\
                    (        sum|w Y~obs~^2^|      )\
\
               Y~obs~  = the observed amplitude specified by\
                         _refine.ls_structure_factor_coef\
               Y~calc~ = the calculated amplitude specified by\
                         _refine.ls_structure_factor_coef\
               w       = the least squares weight\
\
               sum is taken over the specified reflections'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1061, 'wr_factor_r_work', 'wr_factor_r_work', 127, 'N', 
        '              Weighted residual factor wR for reflections that satisfy the\
               resolution limits established by _refine_ls_shell.d_res_high\
               and _refine_ls_shell.d_res_low and the observation limit\
               established by _reflns.observed_criterion, and that were used\
               as the working (i.e., included in refinement) reflections when\
               refinement included calculation of a "free" R factor. Details\
               of how reflections were assigned to the working and test sets\
               are given in _reflns.R_free_details.\
\
                    ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^\
               wR = ( ---------------------------- )\
                    (        sum|w Y~obs~^2^|      )\
\
               Y~obs~  = the observed amplitude specified by\
                         _refine.ls_structure_factor_coef\
               Y~calc~ = the calculated amplitude specified by\
                         _refine.ls_structure_factor_coef\
               w       = the least squares weight\
\
               sum is taken over the specified reflections'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1062, 'pdbx_total_number_of_bins_used', 'pdbx_total_number_of_bins_used', 127, 'N', 
        '              Total number of bins used.'
     ) ;
INSERT into MMS_CATEGORY ( category_key, table_name, id, mandatory, next_record, description )
    VALUES ( 128, 'REFINE_OCCUPANCY', 'refine_occupancy', 'N', 0, 
        '              Data items in the REFINE_OCCUPANCY category record details\
               about the treatment of atomic occupancies during refinement.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1063, 'class_atoms', 'class_atoms', 128, 'Y', 
        '              The class of atoms treated similarly for occupancy refinement.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1064, 'details', 'details', 128, 'N', 
        '              A description of special aspects of the occupancy refinement for\
               a class of atoms described in _refine_occupancy.class.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1065, 'treatment', 'treatment', 128, 'N', 
        '              The treatment of occupancy refinement for a class of atoms\
               described in _refine_occupancy.class.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1066, 'value', 'value', 128, 'N', 
        '              The value of occupancy assigned to a class of atoms defined in\
               _refine_occupancy.class. Meaningful only for atoms with fixed\
               occupancy.'
     ) ;
INSERT into MMS_CATEGORY ( category_key, table_name, id, mandatory, next_record, description )
    VALUES ( 129, 'PDBX_REFINE', 'pdbx_refine', 'N', 0, 
        '              Data items in the PDBX_REFINE category record details about \
               additional structure refinement parameters which are needed \
               to complete legacy REMARK 3 refinement templates in PDB \
               format files.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1067, 'entry_id', 'entry_id', 129, 'Y', 
        '              This data item is a pointer to _entry.id in the ENTRY category.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1068, 'R_factor_all_no_cutoff', 'R_factor_all_no_cutoff', 129, 'N', 
        '              R-value (all reflections, no cutoff)  \
       Placeholder for PDB mapping of SHELXL refinement data.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1069, 'R_factor_obs_no_cutoff', 'R_factor_obs_no_cutoff', 129, 'N', 
        '              R-value (working set reflections, no cutoff)\
       Placeholder for PDB mapping of SHELXL refinement data.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1070, 'free_R_factor_4sig_cutoff', 'free_R_factor_4sig_cutoff', 129, 'N', 
        '               R free value (4 sigma cutoff). \
       Placeholder for PDB mapping of SHELXL refinement data.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1071, 'free_R_factor_no_cutoff', 'free_R_factor_no_cutoff', 129, 'N', 
        '                  Free R-value (no cutoff)\
       Placeholder for PDB mapping of SHELXL refinement data.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1072, 'free_R_val_test_set_size_perc_', 'free_R_val_test_set_size_perc_no_cutoff', 129, 'N', 
        '              Free R-value test set size (in percent, no cutoff)\
       Placeholder for PDB mapping of SHELXL refinement data.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1073, 'free_R_val_test_set_ct_no_cuto', 'free_R_val_test_set_ct_no_cutoff', 129, 'N', 
        '              Free R-value test set count (no cutoff)\
       Placeholder for PDB mapping of SHELXL refinement data.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1074, 'number_reflns_obs_no_cutoff', 'number_reflns_obs_no_cutoff', 129, 'N', 
        '              Total number of reflections (no cutoff).\
       Placeholder for PDB mapping of SHELXL refinement data.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1075, 'R_factor_all_4sig_cutoff', 'R_factor_all_4sig_cutoff', 129, 'N', 
        '              R-value (all reflections, 4 sigma cutoff)\
       Placeholder for PDB mapping of SHELXL refinement data.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1076, 'R_factor_obs_4sig_cutoff', 'R_factor_obs_4sig_cutoff', 129, 'N', 
        '              R-value (working set, 4 sigma cutoff)\
       Placeholder for PDB mapping of SHELXL refinement data.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1077, 'free_R_val_4sig_cutoff', 'free_R_val_4sig_cutoff', 129, 'N', 
        '              Free R-value (4 sigma cutoff)\
       Placeholder for PDB mapping of SHELXL refinement data.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1078, 'free2_R_val_test_set_size_perc', 'free2_R_val_test_set_size_perc_4sig_cutoff', 129, 'N', 
        '       Free R-value test set size (in percent, 4 sigma cutoff)\
       Placeholder for PDB mapping of SHELXL refinement data.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1079, 'free_R_val_test_set_ct_4sig_cu', 'free_R_val_test_set_ct_4sig_cutoff', 129, 'N', 
        '       Free R-value test set count (4 sigma cutoff)\
    Placeholder for PDB mapping of SHELXL refinement data.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1080, 'number_reflns_obs_4sig_cutoff', 'number_reflns_obs_4sig_cutoff', 129, 'N', 
        '          Total number of reflections (4 sigma cutoff).\
    Placeholder for PDB mapping of SHELXL refinement data.'
     ) ;
INSERT into MMS_CATEGORY ( category_key, table_name, id, mandatory, next_record, description )
    VALUES ( 130, 'PDBX_XPLOR_FILE', 'pdbx_xplor_file', 'N', 0, 
        '         \
           Parameter and topology files used in X-PLOR/CNS refinement.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1081, 'serial_no', 'serial_no', 130, 'Y', 
        '                 Serial number.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1082, 'param_file', 'param_file', 130, 'N', 
        '                 Parameter file name in X-PLOR/CNS refinement.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1083, 'topol_file', 'topol_file', 130, 'N', 
        '                 Topology file name in X-PLOR/CNS refinement.'
     ) ;
INSERT into MMS_CATEGORY ( category_key, table_name, id, mandatory, next_record, description )
    VALUES ( 131, 'PDBX_REFINE_AUX_FILE', 'pdbx_refine_aux_file', 'N', 0, 
        '         \
        Auxilary parameter and topology files used in refinement.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1084, 'serial_no', 'serial_no', 131, 'Y', 
        '                 Serial number.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1085, 'file_name', 'file_name', 131, 'N', 
        '                 Auxilary file name.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1086, 'file_type', 'file_type', 131, 'N', 
        '                 Auxilary file type.'
     ) ;
INSERT into MMS_CATEGORY ( category_key, table_name, id, mandatory, next_record, description )
    VALUES ( 132, 'PDBX_REFINE_TLS', 'pdbx_refine_tls', 'N', 0, 
        '              Data items in the REFINE_TLS category record details about \
               TLS parameters used in structure refinement. Note that the\
               intention is primarily to describe directly refined TLS\
               parameters, although other methods of obtaining TLS parameters\
               may be covered, see item _pdbx_refine_tls.method'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1087, 't_0_0', 'T[1][1]', 132, 'N', 
        '             The [1][1] element of the translation tensor T. This should\
              be given in the same coordinate frame and units as the\
              corresponding anisotropic displacement parameters.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1088, 't_0_1', 'T[1][2]', 132, 'N', 
        '             The [1][2] element of the translation tensor T. This should\
              be given in the same coordinate frame and units as the\
              corresponding anisotropic displacement parameters.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1089, 't_0_2', 'T[1][3]', 132, 'N', 
        '             The [1][3] element of the translation tensor T. This should\
              be given in the same coordinate frame and units as the\
              corresponding anisotropic displacement parameters.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1090, 't_1_1', 'T[2][2]', 132, 'N', 
        '             The [2][2] element of the translation tensor T. This should\
              be given in the same coordinate frame and units as the\
              corresponding anisotropic displacement parameters.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1091, 't_1_2', 'T[2][3]', 132, 'N', 
        '             The [2][3] element of the translation tensor T. This should\
              be given in the same coordinate frame and units as the\
              corresponding anisotropic displacement parameters.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1092, 't_2_2', 'T[3][3]', 132, 'N', 
        '             The [3][3] element of the translation tensor T. This should\
              be given in the same coordinate frame and units as the\
              corresponding anisotropic displacement parameters.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1093, 't_esd_0_0', 'T[1][1]_esd', 132, 'N', 
        '              The estimated standard deviation of _pdbx_refine_tls.T[1][1].'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1094, 't_esd_0_1', 'T[1][2]_esd', 132, 'N', 
        '              The estimated standard deviation of _pdbx_refine_tls.T[1][2].'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1095, 't_esd_0_2', 'T[1][3]_esd', 132, 'N', 
        '              The estimated standard deviation of _pdbx_refine_tls.T[1][3].'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1096, 't_esd_1_1', 'T[2][2]_esd', 132, 'N', 
        '              The estimated standard deviation of _pdbx_refine_tls.T[2][2].'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1097, 't_esd_1_2', 'T[2][3]_esd', 132, 'N', 
        '              The estimated standard deviation of _pdbx_refine_tls.T[2][3].'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1098, 't_esd_2_2', 'T[3][3]_esd', 132, 'N', 
        '              The estimated standard deviation of _pdbx_refine_tls.T[3][3].'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1099, 'l_0_0', 'L[1][1]', 132, 'N', 
        '             The [1][1] element of the libration tensor L. This should\
              be given in the same coordinate frame as the\
              corresponding anisotropic displacement parameters.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1100, 'l_0_1', 'L[1][2]', 132, 'N', 
        '             The [1][2] element of the libration tensor L. This should\
              be given in the same coordinate frame as the\
              corresponding anisotropic displacement parameters.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1101, 'l_0_2', 'L[1][3]', 132, 'N', 
        '             The [1][3] element of the libration tensor L. This should\
              be given in the same coordinate frame as the\
              corresponding anisotropic displacement parameters.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1102, 'l_1_1', 'L[2][2]', 132, 'N', 
        '             The [2][2] element of the libration tensor L. This should\
              be given in the same coordinate frame as the\
              corresponding anisotropic displacement parameters.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1103, 'l_1_2', 'L[2][3]', 132, 'N', 
        '             The [2][3] element of the libration tensor L. This should\
              be given in the same coordinate frame as the\
              corresponding anisotropic displacement parameters.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1104, 'l_2_2', 'L[3][3]', 132, 'N', 
        '             The [3][3] element of the libration tensor L. This should\
              be given in the same coordinate frame as the\
              corresponding anisotropic displacement parameters.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1105, 'l_esd_0_0', 'L[1][1]_esd', 132, 'N', 
        '              The estimated standard deviation of _pdbx_refine_tls.L[1][1].'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1106, 'l_esd_0_1', 'L[1][2]_esd', 132, 'N', 
        '              The estimated standard deviation of _pdbx_refine_tls.L[1][2].'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1107, 'l_esd_0_2', 'L[1][3]_esd', 132, 'N', 
        '              The estimated standard deviation of _pdbx_refine_tls.L[1][3].'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1108, 'l_esd_1_1', 'L[2][2]_esd', 132, 'N', 
        '              The estimated standard deviation of _pdbx_refine_tls.L[2][2].'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1109, 'l_esd_1_2', 'L[2][3]_esd', 132, 'N', 
        '              The estimated standard deviation of _pdbx_refine_tls.L[2][3].'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1110, 'l_esd_2_2', 'L[3][3]_esd', 132, 'N', 
        '              The estimated standard deviation of _pdbx_refine_tls.L[3][3].'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1111, 's_0_0', 'S[1][1]', 132, 'N', 
        '             The [1][1] element of the screw-rotation tensor S. This should\
              be given in the same coordinate frame as the\
              corresponding anisotropic displacement parameters.\
\
              The trace of S is indeterminate by crystallography, and should\
              be set to zero.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1112, 's_0_1', 'S[1][2]', 132, 'N', 
        '             The [1][2] element of the screw-rotation tensor S. This should\
              be given in the same coordinate frame as the\
              corresponding anisotropic displacement parameters.\
\
               If the origin is omitted, it is assumed to be the centre of\
               reaction of the group, in which case S must be symmetric'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1113, 's_0_2', 'S[1][3]', 132, 'N', 
        '             The [1][3] element of the screw-rotation tensor S. This should\
              be given in the same coordinate frame as the\
              corresponding anisotropic displacement parameters.\
\
               If the origin is omitted, it is assumed to be the centre of\
               reaction of the group, in which case S must be symmetric'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1114, 's_1_1', 'S[2][2]', 132, 'N', 
        '             The [2][2] element of the screw-rotation tensor S. This should\
              be given in the same coordinate frame as the\
              corresponding anisotropic displacement parameters.\
\
              The trace of S is indeterminate by crystallography, and should\
              be set to zero.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1115, 's_1_2', 'S[2][3]', 132, 'N', 
        '             The [2][3] element of the screw-rotation tensor S. This should\
              be given in the same coordinate frame as the\
              corresponding anisotropic displacement parameters.\
\
               If the origin is omitted, it is assumed to be the centre of\
               reaction of the group, in which case S must be symmetric'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1116, 's_2_2', 'S[3][3]', 132, 'N', 
        '             The [3][3] element of the screw-rotation tensor S. This should\
              be given in the same coordinate frame as the\
              corresponding anisotropic displacement parameters.\
\
              The trace of S is indeterminate by crystallography, and should\
              be set to zero.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1117, 's_esd_0_0', 'S[1][1]_esd', 132, 'N', 
        '              The estimated standard deviation of _pdbx_refine_tls.S[1][1].'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1118, 's_esd_0_1', 'S[1][2]_esd', 132, 'N', 
        '              The estimated standard deviation of _pdbx_refine_tls.S[1][2].'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1119, 's_esd_0_2', 'S[1][3]_esd', 132, 'N', 
        '              The estimated standard deviation of _pdbx_refine_tls.S[1][3].'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1120, 's_esd_1_1', 'S[2][2]_esd', 132, 'N', 
        '              The estimated standard deviation of _pdbx_refine_tls.S[2][2].'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1121, 's_esd_1_2', 'S[2][3]_esd', 132, 'N', 
        '              The estimated standard deviation of _pdbx_refine_tls.S[2][3].'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1122, 's_esd_2_2', 'S[3][3]_esd', 132, 'N', 
        '              The estimated standard deviation of _pdbx_refine_tls.S[3][3].'
     ) ;
INSERT into MMS_CATEGORY ( category_key, table_name, id, mandatory, next_record, description )
    VALUES ( 133, 'PDBX_REFINE_TLS_GROUP', 'pdbx_refine_tls_group', 'N', 0, 
        '              Data items in the PDBX_REFINE_TLS_GROUP category record details about\
               a fragment of a TLS group.\
\
               Properties of the TLS group are recorded in PDBX_REFINE_TLS'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1123, 'id', 'id', 133, 'Y', 
        '              The value of _pdbx_refine_tls_group.id must uniquely identify \
               a record in the REFINE_TLS_GROUP list.\
               Note that this item need not be a number; it can be any unique\
               identifier.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1124, 'refine_tls_id', 'refine_tls_id', 133, 'Y', 
        '              This data item is a pointer to _pdbx_refine_tls.id in the\
               REFINE_TLS category.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1125, 'selection  ', 'selection  ', 133, 'N', 
        '              A description of the subset of atoms in the specified\
               range included in the TLS fragment.'
     ) ;
INSERT into MMS_CATEGORY ( category_key, table_name, id, mandatory, next_record, description )
    VALUES ( 134, 'REFLN', 'refln', 'N', 0, 
        '              Data items in the REFLN category record details about the\
               reflection data used to determine the ATOM_SITE data items.\
\
               The REFLN data items refer to individual reflections and must\
               be included in looped lists.\
\
               The REFLNS data items specify the parameters that apply to all\
               reflections. The REFLNS data items are not looped.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1126, 'a_calc', 'a_calc', 134, 'N', 
        '              The calculated value of structure-factor component A, in\
               electrons.\
\
               A = |F|cos(phase)'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1127, 'a_calc_au', 'a_calc_au', 134, 'N', 
        '              The calculated value of structure-factor component A, in\
               arbitrary units.\
\
               A = |F|cos(phase)'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1128, 'a_meas', 'a_meas', 134, 'N', 
        '              The measured value of structure-factor component A, in electrons.\
\
               A = |F|cos(phase)'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1129, 'a_meas_au', 'a_meas_au', 134, 'N', 
        '              The measured value of structure-factor component A, in\
               arbitrary units.\
\
               A = |F|cos(phase)'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1130, 'b_calc', 'b_calc', 134, 'N', 
        '              The calculated value of structure-factor component B, in\
               electrons.\
\
               B = |F|sin(phase)'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1131, 'b_calc_au', 'b_calc_au', 134, 'N', 
        '              The calculated value of structure-factor component B, in\
               arbitrary units.\
\
               B = |F|sin(phase)'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1132, 'b_meas', 'b_meas', 134, 'N', 
        '              The measured value of structure-factor component B, in electrons.\
\
               B = |F|sin(phase)'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1133, 'b_meas_au', 'b_meas_au', 134, 'N', 
        '              The measured value of structure-factor component B, in\
               arbitrary units.\
\
               B = |F|sin(phase)'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1134, 'f_calc', 'f_calc', 134, 'N', 
        '              The calculated value of the structure factor in electrons.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1135, 'f_calc_au', 'f_calc_au', 134, 'N', 
        '              The calculated value of the structure factor in arbitrary\
               units.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1136, 'f_meas', 'f_meas', 134, 'N', 
        '              The measured value of the structure factor in electrons.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1137, 'f_meas_au', 'f_meas_au', 134, 'N', 
        '              The measured value of the structure factor in arbitrary units.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1138, 'f_meas_sigma', 'f_meas_sigma', 134, 'N', 
        '              The standard uncertainty (e.s.d.) of _refln.F_meas, in\
               electrons.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1139, 'f_meas_sigma_au', 'f_meas_sigma_au', 134, 'N', 
        '              The standard uncertainty (e.s.d.) of _refln.F_meas_au, in\
               arbitrary units.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1140, 'f_squared_calc', 'f_squared_calc', 134, 'N', 
        '              The calculated value of the squared structure factor, in\
               electrons squared.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1141, 'f_squared_meas', 'f_squared_meas', 134, 'N', 
        '              The measured value of the squared structure factor, in electrons\
               squared.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1142, 'f_squared_sigma', 'f_squared_sigma', 134, 'N', 
        '              The standard uncertainty (derived from measurement) of the\
               squared structure factor, in electrons squared.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1143, 'fom', 'fom', 134, 'N', 
        '              The figure of merit m for this reflection.\
\
                   int P~alpha~ exp(i*alpha) dalpha\
               m = --------------------------------\
                         int P~alpha~ dalpha\
\
               P~a~ = the probability that phase angle a is correct\
\
               int is taken over the range alpha = 0 to 2 pi.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1144, 'intensity_calc', 'intensity_calc', 134, 'N', 
        '              The calculated value of the intensity, in the measured units.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1145, 'intensity_meas', 'intensity_meas', 134, 'N', 
        '              The measured value of the intensity, in the measured units.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1146, 'intensity_sigma', 'intensity_sigma', 134, 'N', 
        '              The standard uncertainty (derived from measurement) of the\
               intensity, in the measured units.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1147, 'mean_path_length_tbar', 'mean_path_length_tbar', 134, 'N', 
        '              Mean path length in millimetres through the crystal for this\
               reflection.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1148, 'status', 'status', 134, 'N', 
        '              Classification of a reflection so as to indicate its status with\
               respect to inclusion in refinement and calculation of R factors.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1149, 'phase_calc', 'phase_calc', 134, 'N', 
        '              The calculated structure-factor phase in degrees.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1150, 'phase_meas', 'phase_meas', 134, 'N', 
        '              The measured structure-factor phase in degrees.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1151, 'refinement_status', 'refinement_status', 134, 'N', 
        '              Status of reflection in the structure refinement process.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1152, 'sint_over_lambda', 'sint_over_lambda', 134, 'N', 
        '              The (sin theta)/lambda value in reciprocal angstroms for this\
               reflection.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1153, 'symmetry_epsilon', 'symmetry_epsilon', 134, 'N', 
        '              The symmetry reinforcement factor corresponding to the number of\
               times the reflection indices are generated identically from the\
               space-group symmetry operations.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1154, 'symmetry_multiplicity', 'symmetry_multiplicity', 134, 'N', 
        '              The number of symmetry-equivalent reflections. The equivalent\
               reflections have the same structure-factor magnitudes because\
               of the space-group symmetry and the Friedel relationship.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1155, 'wavelength', 'wavelength', 134, 'N', 
        '              The mean wavelength in angstroms of radiation used to measure\
               this reflection. This is an important parameter for data\
               collected using energy-dispersive detectors or the Laue\
               method.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1156, 'pdbx_F_calc_part_solvent', 'pdbx_F_calc_part_solvent', 134, 'N', 
        '              The calculated value of the structure factor in arbitrary\
               units reflecting only the contribution of the solvent model.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1157, 'pdbx_phase_calc_part_solvent', 'pdbx_phase_calc_part_solvent', 134, 'N', 
        '              The calculated structure-factor phase in degrees reflecting\
               only the contribution of the solvent model.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1158, 'pdbx_F_calc_with_solvent', 'pdbx_F_calc_with_solvent', 134, 'N', 
        '              The calculated value of the structure factor in arbitrary\
               units including the contribution of the solvent model.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1159, 'pdbx_phase_calc_with_solvent', 'pdbx_phase_calc_with_solvent', 134, 'N', 
        '              The calculated structure-factor phase in degrees including\
               the contribution of the solvent model.'
     ) ;
INSERT into MMS_CATEGORY ( category_key, table_name, id, mandatory, next_record, description )
    VALUES ( 135, 'REFLNS', 'reflns', 'N', 0, 
        '              Data items in the REFLNS category record details about the\
               reflection data used to determine the ATOM_SITE data items.\
\
               The REFLN data items refer to individual reflections and must\
               be included in looped lists.\
\
               The REFLNS data items specify the parameters that apply to all\
               reflections. The REFLNS data items are not looped.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1160, 'b_iso_wilson_estimate', 'b_iso_wilson_estimate', 135, 'N', 
        '              The value of the overall isotropic temperature factor estimated\
               from the slope of the Wilson plot.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1161, 'entry_id', 'entry_id', 135, 'Y', 
        '              This data item is a pointer to _entry.id in the ENTRY category.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1162, 'data_reduction_details', 'data_reduction_details', 135, 'N', 
        '              A description of special aspects of the data reduction\
               procedures.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1163, 'data_reduction_method', 'data_reduction_method', 135, 'N', 
        '              The method used in reducing the data.\
\
               Note that this is not the computer program used, which is\
               described in the SOFTWARE category, but that the method\
               itself.\
\
               This data item should be used to describe significant\
               methodological options used within the data reduction programs.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1164, 'd_resolution_high', 'd_resolution_high', 135, 'N', 
        '              The highest resolution for the interplanar spacings in\
               the reflection data. This is the smallest d value.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1165, 'd_resolution_low', 'd_resolution_low', 135, 'N', 
        '              The lowest resolution for the interplanar spacings in the\
               reflection data. This is the largest d value.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1166, 'details', 'details', 135, 'N', 
        '              A description of reflection data not covered by the other data\
               names. It should include details of the Friedel pairs.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1167, 'number_all', 'number_all', 135, 'N', 
        '              The total number of reflections in the REFLN list (not the\
               DIFFRN_REFLN list). This number may contain Friedel equivalent\
               reflections according to the nature of the structure and the\
               procedures used. The item _reflns.details describes the\
               reflection data.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1168, 'number_obs', 'number_obs', 135, 'N', 
        '              The number of reflections in the REFLN list (not the DIFFRN_REFLN\
               list) classified as observed (see _reflns.observed_criterion).\
               This number may contain Friedel equivalent reflections according\
               to the nature of the structure and the procedures used.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1169, 'observed_criterion', 'observed_criterion', 135, 'N', 
        '              The criterion used to classify a reflection as ''observed''. This\
               criterion is usually expressed in terms of a sigma(I) or\
               sigma(F) threshold.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1170, 'observed_criterion_F_max', 'observed_criterion_F_max', 135, 'N', 
        '              The criterion used to classify a reflection as ''observed'',\
               expressed as a upper limit in the value of F.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1171, 'observed_criterion_F_min', 'observed_criterion_F_min', 135, 'N', 
        '              The criterion used to classify a reflection as ''observed'',\
               expressed as a lower limit in the value of F.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1172, 'observed_criterion_I_max', 'observed_criterion_I_max', 135, 'N', 
        '              The criterion used to classify a reflection as ''observed'',\
               expressed as a upper limit in the value of I.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1173, 'observed_criterion_I_min', 'observed_criterion_I_min', 135, 'N', 
        '              The criterion used to classify a reflection as ''observed'',\
               expressed as a lower limit in the value of I.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1174, 'observed_criterion_sigma_F', 'observed_criterion_sigma_F', 135, 'N', 
        '              The criterion used to classify a reflection as ''observed'',\
               expressed as a multiple of the value of sigma(F).'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1175, 'observed_criterion_sigma_I', 'observed_criterion_sigma_I', 135, 'N', 
        '              The criterion used to classify a reflection as ''observed'',\
               expressed as a multiple of the value of sigma(I).  '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1176, 'percent_possible_obs', 'percent_possible_obs', 135, 'N', 
        '              The percentage of geometrically possible reflections represented\
               by reflections that satisfy the resolution limits established\
               by _reflns.d_resolution_high and _reflns.d_resolution_low and\
               the observation limit established by \
               _reflns.observed_criterion.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1177, 'r_free_details', 'r_free_details', 135, 'N', 
        '              A description of the method by which a subset of reflections was\
               selected for exclusion from refinement so as to be used in the\
               calculation of a "free" R factor.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1178, 'rmerge_f_all', 'rmerge_f_all', 135, 'N', 
        '              Residual factor Rmerge for all reflections that satisfy the\
               resolution limits established by _reflns.d_resolution_high \
               and _reflns.d_resolution_low.\
\
                           sum~i~(sum~j~|F~j~ - <F>|)\
               Rmerge(F) = --------------------------\
                                sum~i~(sum~j~<F>)\
\
               F~j~ = the amplitude of the jth observation of reflection i\
               <F>  = the mean of the amplitudes of all observations of\
                      reflection i\
\
               sum~i~ is taken over all reflections\
               sum~j~ is taken over all observations of each reflection'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1179, 'rmerge_f_obs', 'rmerge_f_obs', 135, 'N', 
        '              Residual factor Rmerge for reflections that satisfy the\
               resolution limits established by _reflns.d_resolution_high\
               and _reflns.d_resolution_low and the observation limit\
               established by _reflns.observed_criterion.\
\
                           sum~i~(sum~j~|F~j~ - <F>|)\
               Rmerge(F) = --------------------------\
                                sum~i~(sum~j~<F>)\
\
               F~j~ = the amplitude of the jth observation of reflection i\
               <F>  = the mean of the amplitudes of all observations of\
                      reflection i\
\
               sum~i~ is taken over all reflections\
               sum~j~ is taken over all observations of each reflection'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1180, 'pdbx_redundancy', 'pdbx_redundancy', 135, 'N', 
        '            Overall redundancy.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1181, 'pdbx_Rmerge_I_obs', 'pdbx_Rmerge_I_obs', 135, 'N', 
        ''
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1182, 'pdbx_Rsym_value', 'pdbx_Rsym_value', 135, 'N', 
        '              R Sym value in percent.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1183, 'pdbx_netI_over_av_sigmaI', 'pdbx_netI_over_av_sigmaI', 135, 'N', 
        '           Overall  <I/sigma(I)>'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1184, 'pdbx_chi_squared', 'pdbx_chi_squared', 135, 'N', 
        '           Overall  Chi-squared statistic.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1185, 'pdbx_scaling_rejects', 'pdbx_scaling_rejects', 135, 'N', 
        '              Number of reflections rejected in scaling operations.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1186, 'pdbx_d_res_high_opt', 'pdbx_d_res_high_opt', 135, 'N', 
        '              The highest optical resolution for this reflection data set\
               as determined by computational method _reflns.pdbx_d_res_opt_method.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1187, 'pdbx_d_res_low_opt', 'pdbx_d_res_low_opt', 135, 'N', 
        '              The lowest optical resolution for this reflection data set \
               as determined by computational method _reflns.pdbx_d_res_opt_method.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1188, 'pdbx_d_res_opt_method', 'pdbx_d_res_opt_method', 135, 'N', 
        '              The computational method used to determine the optical \
               resolution limits _reflns.pdbx_d_res_high_opt and \
               _reflns.pdbx_d_res_low_opt.'
     ) ;
INSERT into MMS_CATEGORY ( category_key, table_name, id, mandatory, next_record, description )
    VALUES ( 136, 'REFLNS_SCALE', 'reflns_scale', 'N', 0, 
        '              Data items in the REFLNS_SCALE category record details about\
               the structure factor scales. They are referenced from within\
               the REFLN list through _refln.scale_group_code.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1189, 'group_code', 'group_code', 136, 'Y', 
        '              The code identifying a scale _reflns_scale.meas_F, \
               _reflns_scale.meas_F_squared or _reflns_scale.meas_intensity.\
               These are linked to the REFLN list by the\
               _refln.scale_group_code.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1190, 'meas_f', 'meas_f', 136, 'N', 
        '              A scale associated with _reflns_scale.group_code. These codes\
               may not correspond to those in the DIFFRN_SCALE list.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1191, 'meas_f_squared', 'meas_f_squared', 136, 'N', 
        '              A scale associated with _reflns_scale.group_code. These codes\
               may not correspond to those in the DIFFRN_SCALE list.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1192, 'meas_intensity', 'meas_intensity', 136, 'N', 
        '              A scale associated with _reflns_scale.group_code. These codes\
               may not correspond to those in the DIFFRN_SCALE list.'
     ) ;
INSERT into MMS_CATEGORY ( category_key, table_name, id, mandatory, next_record, description )
    VALUES ( 137, 'REFLNS_SHELL', 'reflns_shell', 'N', 0, 
        '              Data items in the REFLNS_SHELL category record details about\
               the reflection data used to determine the ATOM_SITE data items,\
               as broken down by shells of resolution.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1193, 'd_res_high', 'd_res_high', 137, 'Y', 
        '              The highest resolution in angstroms for the interplanar spacing\
               in the reflections in this shell. This is the smallest d value.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1194, 'd_res_low', 'd_res_low', 137, 'Y', 
        '              The lowest resolution in angstroms for the interplanar spacing\
               in the reflections in this shell. This is the largest d value.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1195, 'mean_i_over_sig_i_all', 'mean_i_over_sig_i_all', 137, 'N', 
        '              The ratio of the mean of the intensities of all reflections\
               in this shell to the mean of the standard uncertainties of the\
               intensities of all reflections in the resolution shell.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1196, 'mean_i_over_sig_i_obs', 'mean_i_over_sig_i_obs', 137, 'N', 
        '              The ratio of the mean of the intensities of the reflections\
               classified as ''observed'' (see _reflns.observed_criterion) in\
               this shell to the mean of the standard uncertainties of the\
               intensities of the ''observed'' reflections in the resolution\
               shell.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1197, 'number_measured_all', 'number_measured_all', 137, 'N', 
        '              The total number of reflections measured for this resolution\
               shell.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1198, 'number_measured_obs', 'number_measured_obs', 137, 'N', 
        '              The number of reflections classified as ''observed''\
               (see _reflns.observed_criterion) measured for this\
               resolution shell.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1199, 'number_possible', 'number_possible', 137, 'N', 
        '              The number of unique reflections it is possible to measure in\
               this reflection shell.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1200, 'number_unique_all', 'number_unique_all', 137, 'N', 
        '              The total number of measured reflections which are symmetrically\
               unique after merging for this resolution shell.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1201, 'number_unique_obs', 'number_unique_obs', 137, 'N', 
        '              The total number of measured reflections classified as ''observed''\
               (see _reflns.observed_criterion) which are symmetrically unique\
               after merging for this resolution shell.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1202, 'percent_possible_all', 'percent_possible_all', 137, 'N', 
        '              The percentage of geometrically possible reflections represented\
               by all reflections measured for this resolution shell.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1203, 'percent_possible_obs', 'percent_possible_obs', 137, 'N', 
        '              The percentage of geometrically possible reflections represented\
               by reflections classified as ''observed'' (see\
               _reflns.observed_criterion) measured for this resolution shell.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1204, 'rmerge_f_all', 'rmerge_f_all', 137, 'N', 
        '              Residual factor Rmerge for all reflections that satisfy the\
               resolution limits established by _reflns_shell.d_res_high and\
               _reflns_shell.d_res_low.\
\
                           sum~i~(sum~j~|F~j~ - <F>|)\
               Rmerge(F) = --------------------------\
                                sum~i~(sum~j~<F>)\
\
               F~j~ = the amplitude of the jth observation of reflection i\
               <F>  = the mean of the amplitudes of all observations of\
                      reflection i\
\
               sum~i~ is taken over all reflections\
               sum~j~ is taken over all observations of each reflection'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1205, 'rmerge_f_obs', 'rmerge_f_obs', 137, 'N', 
        '              Residual factor Rmerge for reflections that satisfy the\
               resolution limits established by _reflns_shell.d_res_high and\
               _reflns_shell.d_res_low and the observation criterion\
               established by _reflns.observed_criterion.\
\
                           sum~i~(sum~j~|F~j~ - <F>|)\
               Rmerge(F) = --------------------------\
                                sum~i~(sum~j~<F>)\
\
               F~j~ = the amplitude of the jth observation of reflection i\
               <F>  = the mean of the amplitudes of all observations of\
                      reflection i\
\
               sum~i~ is taken over all reflections\
               sum~j~ is taken over all observations of each reflection'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1206, 'rmerge_i_all', 'rmerge_i_all', 137, 'N', 
        '              The value of Rmerge(I) for all reflections in a given shell.\
\
                           sum~i~(sum~j~|I~j~ - <I>|)\
               Rmerge(I) = --------------------------\
                               sum~i~(sum~j~<I>)\
\
               I~j~ = the intensity of the jth observation of reflection i\
               <I>  = the mean of the intensities of all observations of\
                      reflection i\
\
               sum~i~ is taken over all reflections\
               sum~j~ is taken over all observations of each reflection\
'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1207, 'rmerge_i_obs', 'rmerge_i_obs', 137, 'N', 
        '              The value of Rmerge(I) for reflections classified as ''observed''\
               (see _reflns.observed_criterion) in a given shell.\
\
                           sum~i~(sum~j~|I~j~ - <I>|)\
               Rmerge(I) = --------------------------\
                               sum~i~(sum~j~<I>)\
\
               I~j~ = the intensity of the jth observation of reflection i\
               <I>  = the mean of the intensities of all observations of\
                      reflection i\
\
               sum~i~ is taken over all reflections\
               sum~j~ is taken over all observations of each reflection'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1208, 'pdbx_redundancy', 'pdbx_redundancy', 137, 'N', 
        '        Redundancy for the current shell.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1209, 'pdbx_Rsym_value', 'pdbx_Rsym_value', 137, 'N', 
        '              R sym value in percent.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1210, 'pdbx_chi_squared', 'pdbx_chi_squared', 137, 'N', 
        '          Chi-squared statistic for this resolution shell.'
     ) ;
INSERT into MMS_CATEGORY ( category_key, table_name, id, mandatory, next_record, description )
    VALUES ( 138, 'SYMMETRY', 'symmetry', 'N', 0, 
        '              Data items in the SYMMETRY category record details about the\
               space-group symmetry.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1211, 'entry_id', 'entry_id', 138, 'Y', 
        '              This data item is a pointer to _entry.id in the ENTRY category.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1212, 'cell_setting', 'cell_setting', 138, 'N', 
        '              The cell settings for this space-group symmetry.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1213, 'int_tables_number', 'int_tables_number', 138, 'N', 
        '              Space-group number from International Tables for Crystallography,\
               Vol. A (1987).'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1214, 'space_group_name_hall', 'space_group_name_hall', 138, 'N', 
        '              Space-group symbol as described by Hall. This symbol gives the\
               space-group setting explicitly. Leave spaces between the separate\
               components of the symbol.\
\
               Ref: Hall, S. R. (1981). Acta Cryst. A37, 517-525.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1215, 'space_group_name_h_m', 'space_group_name_h_m', 138, 'N', 
        '              Hermann-Mauguin space-group symbol. Note that the H-M symbol does\
               not necessarily contain complete information about the symmetry\
               and the space-group origin. If used always supply the FULL symbol\
               from International Tables for Crystallography, Vol. A (1987) and\
               indicate the origin and the setting if it is not implicit. If\
               there is any doubt that the equivalent positions can be uniquely\
               deduced from this symbol specify the _symmetry_equiv.pos_as_xyz\
               or _symmetry.space_group_name_Hall data items as well. Leave\
               spaces between symbols referring to different axes.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1216, 'pdbx_full_space_group_name_h_m', 'pdbx_full_space_group_name_h_m', 138, 'N', 
        '              Used for PDB space group:\
\
               Example: ''C 1 2 1''  (instead of C 2)\
                        ''P 1 2 1''  (instead of P 2)\
                        ''P 1 21 1'' (instead of P 21) \
                        ''P 1 1 21'' (instead of P 21 -unique C axis)\
                        ''H 3''      (instead of R 3   -hexagonal)\
                        ''H 3 2''    (instead of R 3 2 -hexagonal)\
 '
     ) ;
INSERT into MMS_CATEGORY ( category_key, table_name, id, mandatory, next_record, description )
    VALUES ( 139, 'SYMMETRY_EQUIV', 'symmetry_equiv', 'N', 0, 
        '              Data items in the SYMMETRY_EQUIV category list the\
               symmetry equivalent positions for the space group.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1217, 'id', 'id', 139, 'Y', 
        '              The value of _symmetry_equiv.id must uniquely identify\
               a record in the SYMMETRY_EQUIV category.\
\
               Note that this item need not be a number; it can be any unique\
               identifier.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1218, 'pos_as_xyz', 'pos_as_xyz', 139, 'N', 
        '              Symmetry equivalent position in the ''xyz'' representation. Except\
               for the space group P1, these data are repeated in a loop.\
               The format of the data item is as per International Tables for\
               Crystallography, Vol. A. (1987). All equivalent positions should\
               be entered, including those for lattice centring and a centre of\
               symmetry, if present.'
     ) ;
INSERT into MMS_CATEGORY ( category_key, table_name, id, mandatory, next_record, description )
    VALUES ( 140, 'PDBX_NMR_DETAILS', 'pdbx_nmr_details', 'N', 0, 
        '\
Experimental details of the NMR study that have not been \
described elsewhere in this deposition.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1219, 'entry_id', 'entry_id', 140, 'Y', 
        '  The entry ID for the structure determination.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1220, 'text', 'text', 140, 'N', 
        '   Additional details describing the NMR experiment.'
     ) ;
INSERT into MMS_CATEGORY ( category_key, table_name, id, mandatory, next_record, description )
    VALUES ( 141, 'PDBX_NMR_SAMPLE_DETAILS', 'pdbx_nmr_sample_details', 'N', 0, 
        '   \
Complete description of each NMR sample, including the solvent\
system used.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1221, 'solution_id', 'solution_id', 141, 'Y', 
        '   \
The name (number) of the sample.     '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1222, 'contents', 'contents', 141, 'N', 
        '   \
A complete description of each NMR sample. Include the concentration \
and concentration units for each component (include buffers, etc.). For each\
component describe the isotopic composition, including the % labeling level,\
if known. \
\
For example:\
1. Uniform (random) labeling with 15N: U-15N\
2. Uniform (random) labeling with 13C, 15N at known labeling\
   levels: U-95% 13C;U-98% 15N\
3. Residue selective labeling: U-95% 15N-Thymine\
4. Site specific labeling: 95% 13C-Ala18,\
5. Natural abundance labeling in an otherwise uniformly labeled\
   biomolecule is designated by NA: U-13C; NA-K,H\
  '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1223, 'solvent_system', 'solvent_system', 141, 'N', 
        '   \
The solvent system used for this sample.'
     ) ;
INSERT into MMS_CATEGORY ( category_key, table_name, id, mandatory, next_record, description )
    VALUES ( 142, 'PDBX_NMR_EXPTL_SAMPLE', 'pdbx_nmr_exptl_sample', 'N', 0, 
        '   The chemical constituents of\
    each NMR sample. Each sample is identified by a number and \
    each component in the sample is identified by name.   '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1224, 'solution_id', 'solution_id', 142, 'N', 
        '   The name (number) of the sample.     '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1225, 'component_name', 'component_name', 142, 'N', 
        '   The name of each component in the sample   '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1226, 'concentration', 'concentration', 142, 'N', 
        '   The concentration value of the component.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1227, 'concentration_units', 'concentration_units', 142, 'N', 
        '   The concentration units of the component.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1228, 'isotopic_labeling', 'isotopic_labeling', 142, 'N', 
        '   The isotopic composition of each component, including\
    the % labeling level, if known. For example:\
    1. Uniform (random) labeling with 15N: U-15N\
    2. Uniform (random) labeling with 13C, 15N at known labeling\
     levels: U-95% 13C;U-98% 15N\
    3. Residue selective labeling: U-95% 15N-Thymine\
    4. Site specific labeling: 95% 13C-Ala18,\
    5. Natural abundance labeling in an otherwise uniformly labled\
      biomolecule is designated by NA: U-13C; NA-K,H '
     ) ;
INSERT into MMS_CATEGORY ( category_key, table_name, id, mandatory, next_record, description )
    VALUES ( 143, 'PDBX_NMR_EXPTL_SAMPLE_CONDITIONS', 'pdbx_nmr_exptl_sample_conditions', 'N', 0, 
        '   \
The experimental conditions used to for each sample.  Each set of conditions\
is identified by a numerical code.  '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1229, 'conditions_id', 'conditions_id', 143, 'N', 
        '   The condition number as defined above.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1230, 'temperature', 'temperature', 143, 'N', 
        '   The temperature (in Kelvin) at which NMR data were\
    collected.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1231, 'pressure_units', 'pressure_units', 143, 'N', 
        '   The units of pressure at which NMR data were collected.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1232, 'pressure', 'pressure', 143, 'N', 
        '   The pressure at which NMR data were collected.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1233, 'pH', 'pH', 143, 'N', 
        '   The pH at which the NMR data were collected.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1234, 'ionic_strength', 'ionic_strength', 143, 'N', 
        '   The ionic strength at which the NMR data were collected -in lieu of\
    this enter the concentration and identity of the salt in the sample.'
     ) ;
INSERT into MMS_CATEGORY ( category_key, table_name, id, mandatory, next_record, description )
    VALUES ( 144, 'PDBX_NMR_SPECTROMETER', 'pdbx_nmr_spectrometer', 'N', 0, 
        '   \
The details about each spectrometer used to collect data for this \
deposition.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1235, 'spectrometer_id', 'spectrometer_id', 144, 'N', 
        '   \
Assign a numerical ID to each instrument.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1236, 'model', 'model', 144, 'N', 
        '   \
The model of the NMR spectrometer.    '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1237, 'type', 'type', 144, 'N', 
        '   \
Select the instrument manufacturer(s) and the model(s) of the NMR(s)\
used for this work.    '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1238, 'manufacturer', 'manufacturer', 144, 'N', 
        '\
The name of the manufacturer of the spectrometer. '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1239, 'field_strength', 'field_strength', 144, 'N', 
        '            \
Select the field strength for protons in MHz.'
     ) ;
INSERT into MMS_CATEGORY ( category_key, table_name, id, mandatory, next_record, description )
    VALUES ( 145, 'PDBX_NMR_EXPTL', 'pdbx_nmr_exptl', 'N', 0, 
        '\
In this section, enter information on those experiments that were \
used to generate constraint data. For each NMR experiment indicate \
which sample and which sample conditions were used for the experiment.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1240, 'experiment_id', 'experiment_id', 145, 'N', 
        '   A numerical ID for each experiment.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1241, 'conditions_id', 'conditions_id', 145, 'N', 
        ' The number to identify the set of sample conditions.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1242, 'solution_id', 'solution_id', 145, 'N', 
        '   The solution_id from the Experimental Sample to identify the sample\
    that these conditions refer to. \
\
    [Remember to save the entries here before returning to the \
     Experimental Sample form]'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1243, 'type', 'type', 145, 'N', 
        '   The type of NMR experiment.'
     ) ;
INSERT into MMS_CATEGORY ( category_key, table_name, id, mandatory, next_record, description )
    VALUES ( 146, 'PDBX_NMR_SOFTWARE', 'pdbx_nmr_software', 'N', 0, 
        ' \
Description of the software that was used for data collection, data processing, \
data analysis, structure calculations and refinement. The description should \
include the name of the software, the author of the software and the version used.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1244, 'classification', 'classification', 146, 'Y', 
        '  The purpose of the software.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1245, 'name', 'name', 146, 'N', 
        '   The name of the software used for the task.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1246, 'version', 'version', 146, 'N', 
        '   The version of the software.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1247, 'authors', 'authors', 146, 'N', 
        '   The name of the authors of the software used in this\
    procedure.'
     ) ;
INSERT into MMS_CATEGORY ( category_key, table_name, id, mandatory, next_record, description )
    VALUES ( 147, 'PDBX_NMR_CONSTRAINTS', 'pdbx_nmr_constraints', 'N', 0, 
        '   This section provides a tabulation of constraint data. '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1248, 'entry_id', 'entry_id', 147, 'N', 
        '   You can leave this blank as an ID will be assigned by the MSD \
    to the constraint file.     '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1249, 'NOE_constraints_total', 'NOE_constraints_total', 147, 'N', 
        '   The total number of all NOE constraints used in the final\
    structure calculation.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1250, 'NOE_intraresidue_total_count', 'NOE_intraresidue_total_count', 147, 'N', 
        '   The total number of all intraresidue, [i-j]=0, NOE constraints \
    used in the final structure calculation.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1251, 'NOE_interentity_total_count', 'NOE_interentity_total_count', 147, 'N', 
        '   The total number of interentity, NOE constraints \
    used in the final structure calculation. This field should only be\
    if system is complex -i.e more than one entity e.g. a dimer or ligand-protein \
    complex'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1252, 'NOE_sequential_total_count', 'NOE_sequential_total_count', 147, 'N', 
        '   The total number of sequential, [i-j]=1, NOE constraints used \
    in the final structure calculation.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1253, 'NOE_medium_range_total_count', 'NOE_medium_range_total_count', 147, 'N', 
        '   The total number of medium range 1<[i-j]<=5 NOE constraints used \
    in the final structure calculation.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1254, 'NOE_long_range_total_count', 'NOE_long_range_total_count', 147, 'N', 
        '   The total number of long range [i-j]>5 NOE constraints used \
    in the final structure calculation.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1255, 'protein_phi_angle_constraints_', 'protein_phi_angle_constraints_total_count', 147, 'N', 
        '   The total number of phi angle constraints used in the final structure\
    calculation'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1256, 'protein_psi_angle_constraints_', 'protein_psi_angle_constraints_total_count', 147, 'N', 
        '   The total number of psi angle constraints used in the final structure\
    calculation.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1257, 'protein_chi_angle_constraints_', 'protein_chi_angle_constraints_total_count', 147, 'N', 
        '   The total number of chi angle constraints used in the final structure\
    calculation.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1258, 'protein_other_angle_constraint', 'protein_other_angle_constraints_total_count', 147, 'N', 
        '   The total number of other angle constraints used in the final structure\
  calculation.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1259, 'NOE_interproton_distance_evalu', 'NOE_interproton_distance_evaluation', 147, 'N', 
        '   Describe the method used to quantify the NOE and ROE values.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1260, 'NOE_pseudoatom_corrections', 'NOE_pseudoatom_corrections', 147, 'N', 
        '   Describe any corrections made for pseudoatoms'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1261, 'NOE_motional_averaging_correct', 'NOE_motional_averaging_correction', 147, 'N', 
        'Describe any corrections that were made to the NOE data for motional averaging.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1262, 'hydrogen_bond_constraints_tota', 'hydrogen_bond_constraints_total_count', 147, 'N', 
        '  The total number of hydrogen bond constraints used in the final\
   structure calculation. '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1263, 'disulfide_bond_constraints_tot', 'disulfide_bond_constraints_total_count', 147, 'N', 
        '  The total number of disulfide bond constraints used in the final\
   structure calculation. '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1264, 'NA_alpha_angle_constraints_tot', 'NA_alpha_angle_constraints_total_count ', 147, 'N', 
        '  The total number of nucleic acid alpha-angle constraints used in\
   the final structure calculation.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1265, 'NA_beta_angle_constraints_tota', 'NA_beta_angle_constraints_total_count', 147, 'N', 
        '  The total number of nucleic acid beta-angle constraints used in\
   the final structure calculation.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1266, 'NA_gamma_angle_constraints_tot', 'NA_gamma_angle_constraints_total_count', 147, 'N', 
        '  The total number of nucleic acid gamma-angle constraints used in\
   the final structure calculation. '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1267, 'NA_delta_angle_constraints_tot', 'NA_delta_angle_constraints_total_count', 147, 'N', 
        '  The total number of nucleic acid delta-angle constraints used in\
   the final structure calculation. '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1268, 'NA_epsilon_angle_constraints_t', 'NA_epsilon_angle_constraints_total_count', 147, 'N', 
        '  The total number of nucleic acid epsilon-angle constraints used\
   in the final structure calculation. '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1269, 'NA_chi_angle_constraints_total', 'NA_chi_angle_constraints_total_count', 147, 'N', 
        '  The total number of nucleic acid chi-angle constraints used\
   in the final structure calculation. '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1270, 'NA_other_angle_constraints_tot', 'NA_other_angle_constraints_total_count', 147, 'N', 
        '  The total number of nucleic acid other-angle constraints used\
   in the final structure calculation. '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1271, 'NA_sugar_pucker_constraints_to', 'NA_sugar_pucker_constraints_total_count', 147, 'N', 
        '  The total number of nucleic acid sugar pucker constraints used\
   in the final structure calculation. '
     ) ;
INSERT into MMS_CATEGORY ( category_key, table_name, id, mandatory, next_record, description )
    VALUES ( 148, 'PDBX_NMR_ENSEMBLE', 'pdbx_nmr_ensemble', 'N', 0, 
        '   This category contains the information that describes the \
    ensemble of deposited structures. If only an average structure \
    has been deposited skip this section. '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1272, 'entry_id', 'entry_id', 148, 'N', 
        '   Leave this blank as the ID is provided by the MSD'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1273, 'conformers_calculated_total_nu', 'conformers_calculated_total_number', 148, 'N', 
        '   The total number of conformer (models) that were calculated in the final round.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1274, 'conformers_submitted_total_num', 'conformers_submitted_total_number', 148, 'N', 
        '   The number of conformer (models) that are submitted for the ensemble.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1275, 'conformer_selection_criteria', 'conformer_selection_criteria', 148, 'N', 
        '   \
By highlighting the appropriate choice(s), describe how the submitted \
conformer (models) were selected.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1276, 'representative_conformer', 'representative_conformer', 148, 'N', 
        '   The number of the conformer identified as most representative.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1277, 'average_constraints_per_residu', 'average_constraints_per_residue', 148, 'N', 
        '   The average number of constraints per residue for the ensemble'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1278, 'average_constraint_violations_', 'average_constraint_violations_per_residue', 148, 'N', 
        '   The average number of constraint violations on a per residue basis for\
    the ensemble. '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1279, 'maximum_distance_constraint_vi', 'maximum_distance_constraint_violation', 148, 'N', 
        '   The maximum distance constraint violation for the ensemble.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1280, 'average_distance_constraint_vi', 'average_distance_constraint_violation', 148, 'N', 
        '   The average distance restraint violation for the ensemble.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1281, 'maximum_upper_distance_constra', 'maximum_upper_distance_constraint_violation', 148, 'N', 
        '   The maximum upper distance constraint violation for the ensemble.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1282, 'maximum_lower_distance_constra', 'maximum_lower_distance_constraint_violation', 148, 'N', 
        '   The maximum lower distance constraint violation for the ensemble.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1283, 'distance_constraint_violation_', 'distance_constraint_violation_method', 148, 'N', 
        '   Describe the method used to calculate the distance constraint violation statistics,\
    i.e. are they calculated over all the distance constraints or calculated for\
    violations only?'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1284, 'maximum_torsion_angle_constrai', 'maximum_torsion_angle_constraint_violation', 148, 'N', 
        '   The maximum torsion angle constraint violation for the ensemble.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1285, 'average_torsion_angle_constrai', 'average_torsion_angle_constraint_violation', 148, 'N', 
        '   The average torsion angle constraint violation for the ensemble.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1286, 'torsion_angle_constraint_viola', 'torsion_angle_constraint_violation_method', 148, 'N', 
        '   This item describes the method used to calculate the torsion angle constraint violation statistics.\
  i.e. are the entered values based on all torsion angle or calculated for violations only? '
     ) ;
INSERT into MMS_CATEGORY ( category_key, table_name, id, mandatory, next_record, description )
    VALUES ( 149, 'PDBX_NMR_ENSEMBLE_RMS', 'pdbx_nmr_ensemble_rms', 'N', 0, 
        ' Structural statistics are derived from molecular dynamics and simulated annealing \
  programs. '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1287, 'entry_id', 'entry_id', 149, 'N', 
        '               ''?'''
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1288, 'residue_range_begin', 'residue_range_begin', 149, 'N', 
        ' Structure statistics are often calculated only over the well-ordered region(s) \
  of the biopolymer. Portions of the macromolecule are often mobile and    \
  disordered,  hence they are excluded in calculating the statistics. To define\
  the range(s) over which the statistics are calculated, enter the beginning   \
  residue number(s): e.g. if the regions used were 5-32 and 41-69, enter 5,41      '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1289, 'chain_range_begin', 'chain_range_begin', 149, 'N', 
        '   The beginning chain id. '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1290, 'residue_range_end', 'residue_range_end', 149, 'N', 
        '   The ending residue number: e.g. 32,69.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1291, 'chain_range_end', 'chain_range_end', 149, 'N', 
        '   The ending chain id:'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1292, 'atom_type', 'atom_type', 149, 'N', 
        ' Statistics are often calculated over only some of the atoms, \
  e.g. backbone, or heavy atoms. Describe which type of atoms are used for \
  the statistical analysis.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1293, 'distance_rms_dev', 'distance_rms_dev', 149, 'N', 
        '  The distance rmsd to the mean structure for the ensemble of structures.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1294, 'distance_rms_dev_error', 'distance_rms_dev_error', 149, 'N', 
        ' The error in the distance rmsd.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1295, 'covalent_bond_rms_dev', 'covalent_bond_rms_dev', 149, 'N', 
        '   The covalent bond rmsd to the target value for the ensemble.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1296, 'covalent_bond_rms_dev_error', 'covalent_bond_rms_dev_error', 149, 'N', 
        '   The error in the covalent bond rmsd.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1297, 'bond_angle_rms_dev', 'bond_angle_rms_dev', 149, 'N', 
        '   The bond angle rmsd to the target values for the ensemble.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1298, 'bond_angle_rms_dev_error', 'bond_angle_rms_dev_error', 149, 'N', 
        '   The error in the bond angle rmsd.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1299, 'improper_torsion_angle_rms_dev', 'improper_torsion_angle_rms_dev', 149, 'N', 
        '   The improper torsion angle rmsd to the target values for the ensemble.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1300, 'improper2_torsion_angle_rms_de', 'improper2_torsion_angle_rms_dev_error', 149, 'N', 
        '   The error in the improper torsion angle rmsd.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1301, 'peptide_planarity_rms_dev', 'peptide_planarity_rms_dev', 149, 'N', 
        '   The peptide planarity rmsd.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1302, 'peptide_planarity_rms_dev_erro', 'peptide_planarity_rms_dev_error', 149, 'N', 
        '   The error in the peptide planarity rmsd.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1303, 'dihedral_angles_rms_dev', 'dihedral_angles_rms_dev', 149, 'N', 
        '   The dihedral angle rmsd to the target values for the ensemble.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1304, 'dihedral_angles_rms_dev_error', 'dihedral_angles_rms_dev_error', 149, 'N', 
        '   The error of the rmsd dihedral angles.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1305, 'coord_average_rmsd_method', 'coord_average_rmsd_method', 149, 'N', 
        '   Describe the method for calculating the coordinate average rmsd.'
     ) ;
INSERT into MMS_CATEGORY ( category_key, table_name, id, mandatory, next_record, description )
    VALUES ( 150, 'PDBX_NMR_REPRESENTATIVE', 'pdbx_nmr_representative', 'N', 0, 
        ' An average structure is often calculated in addition to the ensemble, or one\
  of the ensemble is selected as a representative structure. This section\
  describes selection of the representative structure.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1306, 'entry_id', 'entry_id', 150, 'N', 
        '    msd will assign the ID.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1307, 'conformer_id', 'conformer_id', 150, 'N', 
        '   If a member of the ensemble has been selected as a representative\
    structure, identify it by its model number.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1308, 'selection_criteria', 'selection_criteria', 150, 'N', 
        '   \
By highlighting the appropriate choice(s), describe the criteria used to \
select this structure as a representative structure, or if an average \
structure has been calculated describe how this was done.'
     ) ;
INSERT into MMS_CATEGORY ( category_key, table_name, id, mandatory, next_record, description )
    VALUES ( 151, 'PDBX_NMR_REFINE', 'pdbx_nmr_refine', 'N', 0, 
        '   \
Describe the method and details of the refinement of the deposited structure.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1309, 'entry_id', 'entry_id', 151, 'Y', 
        '   You can leave this blank as an ID will be assigned by the RCSB\
    to the constraint file.     '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1310, 'method', 'method', 151, 'Y', 
        '   The method used to determine the structure.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1311, 'details', 'details', 151, 'N', 
        '   Additional details about the NMR refinement.'
     ) ;
INSERT into MMS_CATEGORY ( category_key, table_name, id, mandatory, next_record, description )
    VALUES ( 152, 'PDBX_NMR_FORCE_CONSTANTS', 'pdbx_nmr_force_constants', 'N', 0, 
        '\
The final force constants, including units, employed for the various \
experimental constraints, covalent geometry constraints, and the non-bonded \
interaction terms in the target function used for simulated annealing.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1312, 'entry_id    ', 'entry_id    ', 152, 'Y', 
        '   You can leave this blank as an ID will be assigned by the RCSB.          '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1313, 'exptl_distance_term', 'exptl_distance_term', 152, 'N', 
        '  The final force constant for distance (NOEs) constraints \
   term employed in the target function used for simulated annealing. '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1314, 'exptl_distance_term_units', 'exptl_distance_term_units', 152, 'N', 
        '   The units for the force constant for the distance \
    constraints term.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1315, 'exptl_torsion_angles_term', 'exptl_torsion_angles_term', 152, 'N', 
        '  The final force constant for the torsion angle term employed in \
   the target function used for simulated annealing. '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1316, 'exptl_torsion_angles_term_unit', 'exptl_torsion_angles_term_units', 152, 'N', 
        '   The units for the force constant for the torsion angle \
    constraints term.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1317, 'exptl_J_coupling_term', 'exptl_J_coupling_term', 152, 'N', 
        '  The final force constant for J coupling term employed in the \
   target function used for simulated annealing. '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1318, 'exptl_J_coupling_term_units', 'exptl_J_coupling_term_units', 152, 'N', 
        '   The units for the force constant for the J coupling term.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1319, 'exptl_13C_shift_term', 'exptl_13C_shift_term', 152, 'N', 
        '  The final force constant for 13C shift constraints term employed \
   in the target function used for simulated annealing. '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1320, 'exptl_13C_shift_term_units', 'exptl_13C_shift_term_units', 152, 'N', 
        '  The units for the force constant for the 13C shift constraints\
   term.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1321, 'exptl_1H_shift_term', 'exptl_1H_shift_term', 152, 'N', 
        '  The final force constant for 1H shift constraints term employed \
   in the target function used for simulated annealing.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1322, 'exptl_1H_shift_term_units', 'exptl_1H_shift_term_units', 152, 'N', 
        '   The units for the force constant for the 1H shift constraints term.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1323, 'exptl_dipolar_coupling_term', 'exptl_dipolar_coupling_term', 152, 'N', 
        '  The final force constant for dipolar coupling constraint term \
   employed in the target function used for simulated annealing. '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1324, 'exptl_dipolar_coupling_term_un', 'exptl_dipolar_coupling_term_units', 152, 'N', 
        '   The units for the force constant for the dipolar coupling \
    constraints term.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1325, 'exptl_D_isotope_shift_term', 'exptl_D_isotope_shift_term', 152, 'N', 
        '  The final force constant for Deuterium isotope shift constraints \
   term employed in the target function used for simulated annealing. '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1326, 'exptl_D_isotope_shift_term_uni', 'exptl_D_isotope_shift_term_units', 152, 'N', 
        '   The units for the force constant for the Deuterium isotope \
    shift constraints term.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1327, 'covalent_geom_bond_term', 'covalent_geom_bond_term', 152, 'N', 
        '  The final force constant for the covalent geometry bond length \
   constraints term employed in the target function used for simulated \
   annealing. '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1328, 'covalent_geom_bond_term_units', 'covalent_geom_bond_term_units', 152, 'N', 
        '   The units for the force constant for the covalent geometry bond \
    length constraints term.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1329, 'covalent_geom_angles_term', 'covalent_geom_angles_term', 152, 'N', 
        '  The final force constant for covalent geometry angle constraints \
   term employed in the target function used for simulated annealing. '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1330, 'covalent_geom_angles_term_unit', 'covalent_geom_angles_term_units', 152, 'N', 
        '   The units for the force constant for the covalent geometry angle \
    constraints term.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1331, 'covalent_geom_impropers_term', 'covalent_geom_impropers_term', 152, 'N', 
        '  The final force constant for covalent geometry impropers \
   contstraints term employed in the target function used for simulated \
   annealing. '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1332, 'covalent_geom_impropers_term_u', 'covalent_geom_impropers_term_units', 152, 'N', 
        '   The units for the force constant for the covalent geometry \
    impropers constraints term.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1333, 'non_bonded_inter_van_der_Waals', 'non_bonded_inter_van_der_Waals_term_type', 152, 'N', 
        '  The type of van der Waals term employed in the target function \
   used for simulated annealing. '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1334, 'non_bonded2_inter_van_der_Waal', 'non_bonded2_inter_van_der_Waals_term', 152, 'N', 
        '  The force constant used for the non-bonded interaction van der Waals \
   term employed in the target function used for simulated annealing. '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1335, 'non_bonded3_inter_van_der_Waal', 'non_bonded3_inter_van_der_Waals_term_units', 152, 'N', 
        '   The units for the force constant for the van der Waals term.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1336, 'non_bonded_inter_conf_db_poten', 'non_bonded_inter_conf_db_potential_term', 152, 'N', 
        '  The force constant used for the non-bonded interaction conformational \
   database potential term employed in the target function used for simulated \
   annealing. '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1337, 'non_bonded_inter_radius_of_gyr', 'non_bonded_inter_radius_of_gyration_term', 152, 'N', 
        '  The force constant used for the non-bonded interaction radius of \
   gyration term employed in the target function used for simulated annealing. '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1338, 'non_bonded2_inter_radius_of_gy', 'non_bonded2_inter_radius_of_gyration_term_units ', 152, 'N', 
        '   The units for the force constant for the radius of gyration term.'
     ) ;
INSERT into MMS_CATEGORY ( category_key, table_name, id, mandatory, next_record, description )
    VALUES ( 153, 'CITATION', 'citation', 'N', 0, 
        '              Data items in the CITATION category record details about the\
               literature cited relevant to the contents of the data block.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1339, 'abstract_text', 'abstract_text', 153, 'N', 
        '              Abstract for the citation. This is used most when the\
               citation is extracted from a bibliographic database that\
               contains full text or abstract information.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1340, 'abstract_id_CAS', 'abstract_id_CAS', 153, 'N', 
        '              The Chemical Abstracts Service (CAS) abstract identifier;\
               relevant for journal articles.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1341, 'book_id_isbn', 'book_id_isbn', 153, 'N', 
        '              The International Standard Book Number (ISBN) code assigned to\
               the book cited; relevant for book chapters.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1342, 'book_publisher', 'book_publisher', 153, 'N', 
        '              The name of the publisher of the citation; relevant\
               for book chapters.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1343, 'book_publisher_city', 'book_publisher_city', 153, 'N', 
        '              The location of the publisher of the citation; relevant\
               for book chapters.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1344, 'book_title', 'book_title', 153, 'N', 
        '              The title of the book in which the citation appeared; relevant\
               for book chapters.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1345, 'coordinate_linkage', 'coordinate_linkage', 153, 'N', 
        '              _citation.coordinate_linkage states whether or not this citation\
               is concerned with precisely the set of coordinates given in the\
               data block. If, for instance, the publication described the same\
               structure, but the coordinates had undergone further refinement\
               prior to creation of the data block, the value of this data item\
               would be ''no''.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1346, 'country', 'country', 153, 'N', 
        '              The country of publication; relevant for both journal articles\
               and book chapters.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1347, 'database_id_medline', 'database_id_medline', 153, 'N', 
        '              Ascession number used by Medline to categorize a specific\
               bibliographic entry.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1348, 'details', 'details', 153, 'N', 
        '              A description of special aspects that describe the relationship\
               of the contents of the data block to the literature item cited.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1349, 'id', 'id', 153, 'Y', 
        '              The value of _citation.id must uniquely identify a record in the\
               CITATION list.\
\
               The _citation.id ''primary'' should be used to indicate the\
               citation that the author(s) consider to be the most pertinent to\
               the contents of the data block.\
\
               Note that this item need not be a number; it can be any unique\
               identifier.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1350, 'journal_abbrev', 'journal_abbrev', 153, 'N', 
        '              Abbreviated name of the journal cited as given in the Chemical\
               Abstracts Service Source Index.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1351, 'journal_id_astm', 'journal_id_astm', 153, 'N', 
        '              The American Society for the Testing of Materials (ASTM) code\
               assigned to the journal cited (also referred to as the CODEN\
               designator of the Chemical Abstracts Service); relevant for\
               journal articles.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1352, 'journal_id_csd', 'journal_id_csd', 153, 'N', 
        '              The Cambridge Structural Database (CSD) code assigned to the \
               journal cited; relevant for journal articles. This is also the \
               system used at the Brookhaven Protein Data Bank (PDB).'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1353, 'journal_id_issn', 'journal_id_issn', 153, 'N', 
        '              The International Standard Serial Number (ISSN) code assigned to\
               the journal cited; relevant for journal articles.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1354, 'journal_full', 'journal_full', 153, 'N', 
        '              Full name of the journal cited; relevant for journal articles.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1355, 'journal_issue', 'journal_issue', 153, 'N', 
        '              Issue number of the journal cited; relevant for journal\
               articles.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1356, 'journal_volume', 'journal_volume', 153, 'N', 
        '              Volume number of the journal cited; relevant for journal\
               articles.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1357, 'language', 'language', 153, 'N', 
        '              Language in which the citation appears.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1358, 'page_first', 'page_first', 153, 'N', 
        '              The first page of the citation; relevant for journal\
               articles and book chapters.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1359, 'page_last', 'page_last', 153, 'N', 
        '              The last page of the citation; relevant for journal\
               articles and book chapters.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1360, 'title', 'title', 153, 'N', 
        '              The title of the citation; relevant for both journal articles\
               and book chapters.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1361, 'year', 'year', 153, 'N', 
        '              The year of the citation; relevant for both journal articles\
               and book chapters.'
     ) ;
INSERT into MMS_CATEGORY ( category_key, table_name, id, mandatory, next_record, description )
    VALUES ( 154, 'CITATION_AUTHOR', 'citation_author', 'N', 0, 
        '              Data items in the CITATION_AUTHOR category record details\
               about the authors associated with the citations in the\
               CITATION list.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1362, 'name', 'name', 154, 'Y', 
        '              Name of an author of the citation; relevant for both journal\
               articles and book chapters.\
\
               The family name(s), followed by a comma and including any\
               dynastic components, precedes the first name(s) or initial(s).'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1363, 'ordinal', 'ordinal', 154, 'N', 
        '              This data item defines the order of the author''s name in the\
               list of authors of a citation.'
     ) ;
INSERT into MMS_CATEGORY ( category_key, table_name, id, mandatory, next_record, description )
    VALUES ( 155, 'CITATION_EDITOR', 'citation_editor', 'N', 0, 
        '              Data items in the CITATION_EDITOR category record details\
               about the editor associated with book chapter citations in\
               the CITATION list.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1364, 'name', 'name', 155, 'N', 
        '              Names of an editor of the citation; relevant for book chapters.\
\
               The family name(s), followed by a comma and including any\
               dynastic components, precedes the first name(s) or initial(s).'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1365, 'ordinal', 'ordinal', 155, 'N', 
        '              This data item defines the order of the editor''s name in the\
               list of editors of a citation.'
     ) ;
INSERT into MMS_CATEGORY ( category_key, table_name, id, mandatory, next_record, description )
    VALUES ( 156, 'DATABASE_2', 'database_2', 'N', 0, 
        '              Data items in the DATABASE_2 category record details about the\
               database identifiers of the data block.\
\
               These data items are assigned by database managers and should\
               only appear in a data block if they originate from that source.\
\
               The somewhat awkward name of this category (DATABASE_2) is a\
               consequence of the name DATABASE having been already used in\
               the CIF core, but used in a manner different from the usage\
               in mmCIF. Since CIF data names, once adopted, cannot be\
               changed, a new category was created.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1366, 'database_id', 'database_id', 156, 'Y', 
        '              An abbreviation that identifies the database.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1367, 'database_code', 'database_code', 156, 'Y', 
        '              The code assigned by the database identified in\
               _database_2.database_id.'
     ) ;
INSERT into MMS_CATEGORY ( category_key, table_name, id, mandatory, next_record, description )
    VALUES ( 157, 'DATABASE_PDB_CAVEAT', 'database_PDB_caveat', 'N', 0, 
        '              Data items in the DATABASE_PDB_CAVEAT category record details\
               about features of the data block flagged as ''caveats'' by the\
               Protein Data Bank (PDB).\
\
               These data items are included only for consistency with PDB\
               format files. They should appear in a data block only if that\
               data block was created by reformatting a PDB format file.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1368, 'id', 'id', 157, 'Y', 
        '              A unique identifier for the PDB caveat record.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1369, 'text', 'text', 157, 'N', 
        '              The full text of the PDB caveat record.'
     ) ;
INSERT into MMS_CATEGORY ( category_key, table_name, id, mandatory, next_record, description )
    VALUES ( 158, 'DATABASE_PDB_MATRIX', 'database_PDB_matrix', 'N', 0, 
        '              The DATABASE_PDB_MATRIX category provides placeholders for\
               transformation matrices and vectors used by the Protein Data\
               Bank (PDB).\
\
               These data items are included only for consistency with older\
               PDB format files. They should appear in a data block only if\
               that data block was created by reformatting a PDB format file.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1370, 'entry_id', 'entry_id', 158, 'Y', 
        '              This data item is a pointer to _entry.id in the ENTRY category.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1371, 'origx_0_0', 'origx[1][1]', 158, 'N', 
        '              The [1][1] element of the PDB ORIGX matrix. '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1372, 'origx_0_1', 'origx[1][2]', 158, 'N', 
        '              The [1][2] element of the PDB ORIGX matrix. '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1373, 'origx_0_2', 'origx[1][3]', 158, 'N', 
        '              The [1][3] element of the PDB ORIGX matrix. '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1374, 'origx_1_0', 'origx[2][1]', 158, 'N', 
        '              The [2][1] element of the PDB ORIGX matrix. '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1375, 'origx_1_1', 'origx[2][2]', 158, 'N', 
        '              The [2][2] element of the PDB ORIGX matrix. '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1376, 'origx_1_2', 'origx[2][3]', 158, 'N', 
        '              The [2][3] element of the PDB ORIGX matrix. '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1377, 'origx_2_0', 'origx[3][1]', 158, 'N', 
        '              The [3][1] element of the PDB ORIGX matrix. '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1378, 'origx_2_1', 'origx[3][2]', 158, 'N', 
        '              The [3][2] element of the PDB ORIGX matrix. '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1379, 'origx_2_2', 'origx[3][3]', 158, 'N', 
        '              The [3][3] element of the PDB ORIGX matrix. '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1380, 'origx_vector_0', 'origx_vector[1]', 158, 'N', 
        '              The [1] element of the PDB ORIGX vector. '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1381, 'origx_vector_1', 'origx_vector[2]', 158, 'N', 
        '              The [2] element of the PDB ORIGX vector. '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1382, 'origx_vector_2', 'origx_vector[3]', 158, 'N', 
        '              The [3] element of the PDB ORIGX vector. '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1383, 'scale_0_0', 'scale[1][1]', 158, 'N', 
        '              The [1][1] element of the PDB SCALE matrix. '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1384, 'scale_0_1', 'scale[1][2]', 158, 'N', 
        '              The [1][2] element of the PDB SCALE matrix. '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1385, 'scale_0_2', 'scale[1][3]', 158, 'N', 
        '              The [1][3] element of the PDB SCALE matrix. '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1386, 'scale_1_0', 'scale[2][1]', 158, 'N', 
        '              The [2][1] element of the PDB SCALE matrix. '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1387, 'scale_1_1', 'scale[2][2]', 158, 'N', 
        '              The [2][2] element of the PDB SCALE matrix. '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1388, 'scale_1_2', 'scale[2][3]', 158, 'N', 
        '              The [2][3] element of the PDB SCALE matrix. '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1389, 'scale_2_0', 'scale[3][1]', 158, 'N', 
        '              The [3][1] element of the PDB SCALE matrix. '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1390, 'scale_2_1', 'scale[3][2]', 158, 'N', 
        '              The [3][2] element of the PDB SCALE matrix. '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1391, 'scale_2_2', 'scale[3][3]', 158, 'N', 
        '              The [1][1] element of the PDB SCALE matrix. '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1392, 'scale_vector_0', 'scale_vector[1]', 158, 'N', 
        '              The [1] element of the PDB SCALE vector. '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1393, 'scale_vector_1', 'scale_vector[2]', 158, 'N', 
        '              The [2] element of the PDB SCALE vector. '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1394, 'scale_vector_2', 'scale_vector[3]', 158, 'N', 
        '              The [3] element of the PDB SCALE vector. '
     ) ;
INSERT into MMS_CATEGORY ( category_key, table_name, id, mandatory, next_record, description )
    VALUES ( 159, 'DATABASE_PDB_REMARK', 'database_PDB_remark', 'N', 0, 
        '              Data items in the DATABASE_PDB_REMARK category record details\
               about the data block as archived by the Protein Data Bank (PDB).\
\
               Some data appearing in PDB REMARK records can be\
               algorithmically extracted into the appropriate data items\
               in the data block.\
\
               These data items are included only for consistency with older\
               PDB format files. They should appear in a data block only if\
               that data block was created by reformatting a PDB format file.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1395, 'id', 'id', 159, 'Y', 
        '              A unique identifier for the PDB remark record.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1396, 'text', 'text', 159, 'N', 
        '              The full text of the PDB remark record.'
     ) ;
INSERT into MMS_CATEGORY ( category_key, table_name, id, mandatory, next_record, description )
    VALUES ( 160, 'DATABASE_PDB_REV', 'database_PDB_rev', 'N', 0, 
        '              Data items in the DATABASE_PDB_REV category record details\
               about the history of the data block as archived by the Protein\
               Data Bank (PDB).\
\
               These data items are assigned by the PDB database managers and\
               should only appear in a data block if they originate from that\
               source.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1397, 'author_name', 'author_name', 160, 'N', 
        '              The name of the person responsible for submitting this revision\
               to the PDB.\
\
               The family name(s) followed by a comma, precedes the first\
               name(s) or initial(s).'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1398, 'date2', 'date', 160, 'N', 
        '              Date the PDB revision took place. Taken from the REVDAT record.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1399, 'date_original', 'date_original', 160, 'N', 
        '              Date the entry first entered the PDB database in the form:\
               yyyy-mm-dd. Taken from the PDB HEADER record.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1400, 'mod_type', 'mod_type', 160, 'N', 
        '              Taken from the REVDAT record. Refer to the Protein Data Bank\
               format description for details.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1401, 'num', 'num', 160, 'Y', 
        '              The value of _database_PDB_rev.num must uniquely and\
               sequentially identify a record in the DATABASE_PDB_REV list.\
\
               Note that this item must be a number, and that modification\
               numbers are assigned in increasing numerical order.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1402, 'replaced_by', 'replaced_by', 160, 'N', 
        '              The PDB code for a subsequent PDB entry that replaced the\
               PDB file corresponding to this data block.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1403, 'replaces', 'replaces', 160, 'N', 
        '              The PDB code for a previous PDB entry that was replaced by\
               the PDB file corresponding to this data block.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1404, 'status', 'status', 160, 'N', 
        '              The status of this revision.'
     ) ;
INSERT into MMS_CATEGORY ( category_key, table_name, id, mandatory, next_record, description )
    VALUES ( 161, 'DATABASE_PDB_REV_RECORD', 'database_PDB_rev_record', 'N', 0, 
        '              Data items in the DATABASE_PDB_REV_RECORD category record\
               details about specific record types that were changed in a\
               given revision of a PDB entry.\
\
               These data items are assigned by the PDB database managers and\
               should only appear in a data block if they originate from that\
               source.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1405, 'details', 'details', 161, 'N', 
        '              A description of special aspects of the revision of records in\
               this PDB entry.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1406, 'type', 'type', 161, 'Y', 
        '              The types of records that were changed in this revision to a\
               PDB entry.'
     ) ;
INSERT into MMS_CATEGORY ( category_key, table_name, id, mandatory, next_record, description )
    VALUES ( 162, 'DATABASE_PDB_TVECT', 'database_PDB_tvect', 'N', 0, 
        '              The DATABASE_PDB_TVECT category provides placeholders for\
               the TVECT matrices and vectors used by the Protein Data\
               Bank (PDB).\
\
               These data items are included only for consistency with older\
               PDB format files. They should appear in a data block only if\
               that data block was created by reformatting a PDB format file.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1407, 'details', 'details', 162, 'N', 
        '              A description of special aspects of this TVECT.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1408, 'id', 'id', 162, 'Y', 
        '              The value of _database_PDB_tvect.id must uniquely identify a\
               record in the DATABASE_PDB_TVECT list.\
\
               Note that this item need not be a number; it can be any unique\
               identifier.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1409, 'vector_0', 'vector[1]', 162, 'N', 
        '              The [1] element of the PDB TVECT vector. '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1410, 'vector_1', 'vector[2]', 162, 'N', 
        '              The [2] element of the PDB TVECT vector. '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1411, 'vector_2', 'vector[3]', 162, 'N', 
        '              The [3] element of the PDB TVECT vector. '
     ) ;
INSERT into MMS_CATEGORY ( category_key, table_name, id, mandatory, next_record, description )
    VALUES ( 163, 'PDBX_DATABASE_MESSAGE', 'pdbx_database_message', 'N', 0, 
        '              The PDBX_DATABASE_MESSAGE category provides information about\
               correspondance related to a structure deposition.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1412, 'entry_id', 'entry_id', 163, 'Y', 
        '      The value of _pdbx_database_message.entry_id identifies the data block.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1413, 'message_id', 'message_id', 163, 'Y', 
        '              This is an unique and sequential identifier for a message.\
'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1414, 'content_type', 'content_type', 163, 'Y', 
        '              This code defines the content of the message.\
'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1415, 'message_type', 'message_type', 163, 'Y', 
        '              Defines how the message was sent or received.\
'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1416, 'sender', 'sender', 163, 'N', 
        '              The name of the sender.\
'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1417, 'sender_address_fax', 'sender_address_fax', 163, 'N', 
        '              The FAX phone number of the sender.\
'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1418, 'sender_address_phone', 'sender_address_phone', 163, 'N', 
        '              The phone number of the sender.\
'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1419, 'sender_address_email', 'sender_address_email', 163, 'N', 
        '              The email address of the sender.\
'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1420, 'sender_address_mail', 'sender_address_mail', 163, 'N', 
        '              The postal address of the sender.\
'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1421, 'receiver', 'receiver', 163, 'N', 
        '              The name of the receiver.\
'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1422, 'receiver_address_fax', 'receiver_address_fax', 163, 'N', 
        '              The FAX phone number of the receiver.\
'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1423, 'receiver_address_phone', 'receiver_address_phone', 163, 'N', 
        '              The phone number of the receiver.\
'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1424, 'receiver_address_email', 'receiver_address_email', 163, 'N', 
        '              The email address of the receiver.\
'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1425, 'receiver_address_mail', 'receiver_address_mail', 163, 'N', 
        '              The postal address of the receiver.\
'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1426, 'message', 'message', 163, 'N', 
        '              The text of the message.\
'
     ) ;
INSERT into MMS_CATEGORY ( category_key, table_name, id, mandatory, next_record, description )
    VALUES ( 164, 'PDBX_DATABASE_PDB_OBS_SPR', 'pdbx_database_PDB_obs_spr', 'N', 0, 
        '              The PDBX_DATABASE_PDB_OBS_SPR category provides placeholders\
               for information on obsolete/superseded PDB entries'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1427, 'id ', 'id ', 164, 'Y', 
        '     Identifier for the type of obsolete entry to be added to this entry.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1428, 'date2', 'date', 164, 'Y', 
        '              The date of replacement.\
'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1429, 'pdb_id ', 'pdb_id ', 164, 'Y', 
        '              The new PDB identifier for the replaced entry.\
'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1430, 'replace_pdb_id ', 'replace_pdb_id ', 164, 'Y', 
        '              The PDB identifier for the replaced (OLD) entry.\
'
     ) ;
INSERT into MMS_CATEGORY ( category_key, table_name, id, mandatory, next_record, description )
    VALUES ( 165, 'PDBX_DATABASE_PROC', 'pdbx_database_proc', 'N', 0, 
        '              Internal records to track the data processing cycle.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1431, 'entry_id', 'entry_id', 165, 'Y', 
        '     The value of _pdbx_database_proc.entry_id identifies the data block.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1432, 'cycle_id', 'cycle_id', 165, 'Y', 
        '              This is a number of the processing cycle.\
'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1433, 'date_begin_cycle', 'date_begin_cycle', 165, 'Y', 
        '              This is the date of the start of the processing cycle.\
'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1434, 'date_end_cycle', 'date_end_cycle', 165, 'Y', 
        '              This is the date of the end of the processing cycle.\
'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1435, 'details', 'details', 165, 'N', 
        '              Special details about the current processing cycle.\
'
     ) ;
INSERT into MMS_CATEGORY ( category_key, table_name, id, mandatory, next_record, description )
    VALUES ( 166, 'PDBX_DATABASE_REMARK', 'pdbx_database_remark', 'N', 0, 
        '\
       Data items in the PDBX_DATABASE_REMARK category record keep additional \
       information about the entry.  They are mostly used to create \
       ''non-standard'' PDB REMARK annotations (6-99).'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1436, 'id', 'id', 166, 'Y', 
        '              A unique identifier for the PDB remark record.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1437, 'text', 'text', 166, 'N', 
        '              The full text of the PDB remark record.'
     ) ;
INSERT into MMS_CATEGORY ( category_key, table_name, id, mandatory, next_record, description )
    VALUES ( 167, 'PDBX_DATABASE_STATUS', 'pdbx_database_status', 'N', 0, 
        '              These are internal RCSB records to keep track of data processing\
               and status of the entry.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1438, 'status_code', 'status_code', 167, 'Y', 
        '              Code for status of file.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1439, 'author_release_status_code', 'author_release_status_code', 167, 'Y', 
        '              The release status authorized by the depositor.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1440, 'dep_release_code_coordinates', 'dep_release_code_coordinates', 167, 'Y', 
        '\
The deposited coordinates for this deposition will be released according\
the value of this item.  '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1441, 'dep_release_code_sequence', 'dep_release_code_sequence', 167, 'Y', 
        '\
The sequence information for this deposition will be released according\
the value of this item.  Setting this status code to "RELEASE NOW" indicates \
that the macromolecular sequence(s) for this entry may be displayed in PDB\
status reports prior to the release of the entry.   Setting this status\
code to "HOLD FOR RELEASE" conceals the sequence information in PDB status\
reports until the coordinate data for this entry are released.  '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1442, 'dep_release_code_struct_fact', 'dep_release_code_struct_fact', 167, 'Y', 
        '\
The deposited structure factors for this deposition will be released according\
the value of this item.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1443, 'dep_release_code_nmr_constrain', 'dep_release_code_nmr_constraints', 167, 'Y', 
        '\
The deposited NMR constrait data for this deposition will be released according\
the value of this item.  '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1444, 'entry_id', 'entry_id', 167, 'Y', 
        '       The value of _pdbx_database_status.entry_id identifies the data block.\
'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1445, 'recvd_deposit_form', 'recvd_deposit_form', 167, 'Y', 
        '              This code indicates whether the deposition form for an entry\
               has been received.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1446, 'date_deposition_form', 'date_deposition_form', 167, 'N', 
        '              The date the deposition form is received.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1447, 'recvd_coordinates', 'recvd_coordinates', 167, 'Y', 
        '              This code indicates whether the coordinates for an entry\
               have been received.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1448, 'date_coordinates', 'date_coordinates', 167, 'N', 
        '              The date the coordinates are received.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1449, 'recvd_struct_fact', 'recvd_struct_fact', 167, 'Y', 
        '              This code indicates whether the structure factors for an entry\
               have been received.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1450, 'date_struct_fact', 'date_struct_fact', 167, 'N', 
        '              The date the structure factors are received.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1451, 'recvd_nmr_constraints', 'recvd_nmr_constraints', 167, 'Y', 
        '              This code indicates whether the NMR contraint data for an entry\
               have been received.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1452, 'date_nmr_constraints', 'date_nmr_constraints', 167, 'N', 
        '              The date the structure factors are received.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1453, 'recvd_internal_approval', 'recvd_internal_approval', 167, 'Y', 
        '              This code indicates whether the internal approval for an entry  \
               have been received.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1454, 'recvd_manuscript', 'recvd_manuscript', 167, 'Y', 
        '              This code indicates whether the manuscript for an entry\
               has been received.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1455, 'date_manuscript', 'date_manuscript', 167, 'Y', 
        '              The date the manuscript is received.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1456, 'name_depositor', 'name_depositor', 167, 'Y', 
        '              The last name of the depositor to be used in correspondance.\
'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1457, 'recvd_author_approval', 'recvd_author_approval', 167, 'Y', 
        '              This code indicates whether the author''s approval for \
               an entry has been received.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1458, 'author_approval_type', 'author_approval_type', 167, 'Y', 
        '              This code indicates whether the author''s approval for \
               an entry was received explicitly or implicitly.  The\
               latter is automatically implied by failure to respond\
               to the validation summary within the prescribed period.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1459, 'date_author_approval', 'date_author_approval', 167, 'N', 
        '              The date the author''s approval is received.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1460, 'recvd_initial_deposition_date', 'recvd_initial_deposition_date', 167, 'Y', 
        '              The date of initial deposition.  (The first message for\
               deposition has been received.)'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1461, 'date_submitted', 'date_submitted', 167, 'N', 
        '              The date of complete deposition.  This corresponds to the date\
               at which the PDB identifier is assigned.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1462, 'rcsb_annotator', 'rcsb_annotator', 167, 'N', 
        '              The initials of the annotator processing this entry.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1463, 'date_of_PDB_release', 'date_of_PDB_release', 167, 'N', 
        '              PDB release date.  This is the date that appears in the PDB\
               REVDAT record.\
'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1464, 'date_hold_coordinates', 'date_hold_coordinates', 167, 'Y', 
        '              At an author''s request, a coordinate entry may be held after\
               processing for some period of time.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1465, 'date_hold_struct_fact', 'date_hold_struct_fact', 167, 'Y', 
        '              At an author''s request, the structure factors may be held after\
               processing for some period of time.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1466, 'date_hold_nmr_constraints', 'date_hold_nmr_constraints', 167, 'Y', 
        '              At an author''s request, the NMR constraint data may be held after\
               processing for some period of time.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1467, 'hold_for_publication', 'hold_for_publication', 167, 'Y', 
        '              At an author''s request, an entry is to be held until\
               publication.  '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1468, 'pdb_date_of_author_approval', 'pdb_date_of_author_approval', 167, 'N', 
        '              This is the date when PDB received the author''s approval for an\
               entry which has been processed by NDB.  (This is a place holder \
               for entries processed before Jan. 1, 1996.)\
'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1469, 'deposit_site', 'deposit_site', 167, 'N', 
        '              The site where the file was deposited.\
'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1470, 'process_site', 'process_site', 167, 'N', 
        '              The site where the file was deposited.\
'
     ) ;
INSERT into MMS_CATEGORY ( category_key, table_name, id, mandatory, next_record, description )
    VALUES ( 168, 'PDBX_DATABASE_RELATED', 'pdbx_database_related', 'N', 0, 
        '    Data items in PDBX_DATABASE_RELATED contain references to entries\
     that are related to the this entry.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1471, 'db_name', 'db_name', 168, 'N', 
        '    The name of the database containing the related entry.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1472, 'details', 'details', 168, 'N', 
        '              A description of the related entry.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1473, 'db_id', 'db_id', 168, 'N', 
        '              The identifying code in the related database.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1474, 'content_type', 'content_type', 168, 'N', 
        '              The identifying content type of the related entry.'
     ) ;
INSERT into MMS_CATEGORY ( category_key, table_name, id, mandatory, next_record, description )
    VALUES ( 169, 'COMPUTING', 'computing', 'N', 0, 
        '              Data items in the COMPUTING category record details about the\
               computer programs used in the crystal structure analysis.\
 \
               Data items in this category would not, in general, be used in\
               a macromolecular CIF.  The category SOFTWARE, which allows \
               for a more detailed description of computer programs and \
               their attribues, would be used instead.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1475, 'entry_id', 'entry_id', 169, 'Y', 
        '              This data item is a pointer to _entry.id in the ENTRY category.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1476, 'cell_refinement', 'cell_refinement', 169, 'N', 
        '              Software used in refining the cell.\
\
               Give the program or package name and a brief reference.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1477, 'data_collection', 'data_collection', 169, 'N', 
        '              Software used for data collection.\
\
               Give the program or package name and a brief reference.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1478, 'data_reduction', 'data_reduction', 169, 'N', 
        '              Software used for data reduction.\
\
               Give the program or package name and a brief reference.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1479, 'molecular_graphics', 'molecular_graphics', 169, 'N', 
        '              Software used for molecular graphics.\
\
               Give the program or package name and a brief reference.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1480, 'publication_material', 'publication_material', 169, 'N', 
        '              Software used for generating material for publication.\
\
               Give the program or package name and a brief reference.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1481, 'structure_refinement', 'structure_refinement', 169, 'N', 
        '              Software used for refinement of the structure.\
\
               Give the program or package name and a brief reference.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1482, 'structure_solution', 'structure_solution', 169, 'N', 
        '              Software used for solution of the structure.\
\
               Give the program or package name and a brief reference.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1483, 'pdbx_structure_refinement_meth', 'pdbx_structure_refinement_method', 169, 'N', 
        '              Program/package name for structure refinement method.\
'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1484, 'pdbx_data_reduction_ii', 'pdbx_data_reduction_ii', 169, 'N', 
        '       Program/package name for data reduction/intensity integration software'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1485, 'pdbx_data_reduction_ds', 'pdbx_data_reduction_ds', 169, 'N', 
        '              Program/package name for data reduction/data scaling'
     ) ;
INSERT into MMS_CATEGORY ( category_key, table_name, id, mandatory, next_record, description )
    VALUES ( 170, 'SOFTWARE', 'software', 'N', 0, 
        '              Data items in the SOFTWARE category record details about \
               the software used in the structure analysis, which implied\
               any software used in the generation of any data items\
               associated with the structure determination and\
               structure representation. \
\
               These data items provide an alternative, and more thorough, \
               method for referencing computer programs than do data items \
               in the COMPUTING category.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1486, 'classification', 'classification', 170, 'N', 
        '              The classification of the program according to its\
               major function.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1487, 'compiler_name', 'compiler_name', 170, 'N', 
        '              The compiler used to compile the software.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1488, 'compiler_version', 'compiler_version', 170, 'N', 
        '              The version of the compiler used to compile the software.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1489, 'contact_author', 'contact_author', 170, 'N', 
        '              The recognized contact author of the software. This could be \
               the original author, modifier of the code, or maintainer, but\
               should be the individual most commonly associated with the\
               code.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1490, 'contact_author_email', 'contact_author_email', 170, 'N', 
        '              The email address of the _software.contact_author.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1491, 'date2', 'date', 170, 'N', 
        '              The date the software was released. '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1492, 'description', 'description', 170, 'N', 
        '              Description of the software.              '
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1493, 'dependencies', 'dependencies', 170, 'N', 
        '              Any prerequisite software required to run _software.name.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1494, 'hardware', 'hardware', 170, 'N', 
        '              The hardware upon which the software was run.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1495, 'language', 'language', 170, 'N', 
        '              The major computing language in which the software is \
               coded.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1496, 'location', 'location', 170, 'N', 
        '              An Internet address in the form of a URL describing\
               where details of the software can be found.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1497, 'mods', 'mods', 170, 'N', 
        '              Any noteworthy modifications to the base software, if applicable.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1498, 'name', 'name', 170, 'Y', 
        '              The name of the software.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1499, 'os', 'os', 170, 'N', 
        '              The name of the operating system under which the software\
               runs.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1500, 'os_version', 'os_version', 170, 'N', 
        '              The version of the operating system under which the software\
               runs.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1501, 'type', 'type', 170, 'N', 
        '              The classification of the software according to the most\
               common types.'
     ) ;
INSERT into MMS_ITEM ( item_key, column_name, id, category_key, mandatory, description )
     VALUES ( 1502, 'version', 'version', 170, 'Y', 
        '              The version of the software.'
     ) ;