Index

Macromolecular dictionary (mmCIF) version 2.0.09

Category REFINE_LS_RESTR_TYPE

Name:
'refine_ls_restr_type'

Description:

   Data items in the REFINE_LS_RESTR_TYPE category record details
   about the restraint types used in the least-squares refinement.

Example:

Example 1 - based on RESTRAIN refinement for the CCP4 test data set toxd.
 
loop_
_refine_ls_restr.type
_refine_ls_restr.number
_refine_ls_restr.dev_ideal
_refine_ls_restr.dev_ideal_target
 'RESTRAIN_Distances < 2.12'              509     0.005 0.022
 'RESTRAIN_Distances 2.12 < D < 2.625'    671     0.016 0.037
 'RESTRAIN_Distances > 2.625'             39      0.034 0.043
 'RESTRAIN_Peptide Planes'                59      0.002 0.010
 'RESTRAIN_Ring and other planes'         26      0.014 0.010
 'RESTRAIN_rms diffs for Uiso atoms at dist 1.2-1.4'
                                             212     0.106     .
 'RESTRAIN_rms diffs for Uiso atoms at dist 1.4-1.6'
                                             288     0.101     .
 'RESTRAIN_rms diffs for Uiso atoms at dist 1.8-2.0'
                                             6       0.077     .
 'RESTRAIN_rms diffs for Uiso atoms at dist 2.0-2.2'
                                             10      0.114     .
 'RESTRAIN_rms diffs for Uiso atoms at dist 2.2-2.4'
                                             215     0.119     .
 'RESTRAIN_rms diffs for Uiso atoms at dist >2.4'
                                             461     0.106     .

loop_
_refine_ls_restr_type.type
_refine_ls_restr_type.distance_cutoff_low
_refine_ls_restr_type.distance_cutoff_high
 'RESTRAIN_Distances < 2.12'                    .     2.12
 'RESTRAIN_Distances 2.12 < D < 2.625'          2.12  2.625
 'RESTRAIN_Distances > 2.625'                   2.625 .
 'RESTRAIN_Peptide Planes'                      .     .
 'RESTRAIN_Ring and other planes'               .     .
 'RESTRAIN_rms diffs for Uiso atoms at dist 1.2-1.4'
                                                   1.2   1.4
 'RESTRAIN_rms diffs for Uiso atoms at dist 1.4-1.6'
                                                   1.4   1.6
 'RESTRAIN_rms diffs for Uiso atoms at dist 1.8-2.0'
                                                   1.8   2.0
 'RESTRAIN_rms diffs for Uiso atoms at dist 2.0-2.2'
                                                   2.0   2.2
 'RESTRAIN_rms diffs for Uiso atoms at dist 2.2-2.4'
                                                   2.2   2.4
 'RESTRAIN_rms diffs for Uiso atoms at dist >2.4'
                                                   2.4   .



Category groups:
    inclusive_group
    refine_group
Category key:
    _refine_ls_restr_type.type

Mandatory category: no