Index
Protein Data Bank exchange dictionary (pdbx) version 1.0521
Revision history
========================================================================
Version 0.001 (2000-05-23)
------------------------------------------------------------------------
Initial revision based on RCSB local dictionaries
and EBI database schema. J. Westbrook and J. Ionides
========================================================================
Version 0.002 (2000-06-06)
------------------------------------------------------------------------
Changes: (jdw)
+ Added items in refine_hist and exptl_crystal_grow
========================================================================
Version 0.003 (2000-10-16)
------------------------------------------------------------------------
Changes: (jdw)
+ Move enumerations to examples for:
_pdbx_nmr_exptl.type
_pdbx_nmr_ensemble.conformer_selection_criteria
_pdbx_nmr_software.name
_struct_keywords.pdbx_keywords
+ Added _atom_site_anisotrop.pdbx_auth_* items
+ Added _struct_mon_prot_cis.pdbx_
+ Added _struct_conn.pdbx_ptnr3_auth_* items.
========================================================================
Version 0.004 (2000-10-24)
------------------------------------------------------------------------
Changes: (jdw)
+ Added optional timestamps to data items.
+ Repositioned parent items in PDBX_POLY_SEQ_SCHEME.
========================================================================
Version 0.005 (2000-10-25)
------------------------------------------------------------------------
Changes: (jdw)
+ drop category PDBX_DATABASE_REMARK
========================================================================
Version 0.006 (2000-10-26)
------------------------------------------------------------------------
Changes: (jdw)
+ Added _exptl_crystal_grow.rcsb_pH_range.
+ Added category PDBX_STRUCT_SHEET_HBOND to hold single hydrogen
bond registration between beta sheet strands.
========================================================================
Version 0.007 (2000-11-09)
------------------------------------------------------------------------
Changes: (jdw)
+ Added mandatory codes for _exptl_crystal_grow.pdbx_details and
_exptl_crystal_grow.pdbx_pH_range.
+ Added missing data types and category ids in category
pdbx_struct_sheet_hbond.
+ Updated data type for atom name references to atcode.
+ Updated aliases for _refine.overall_SU_B and _refine.overall_SU_ML.
+ Trimmed line lengths > 80 characters.
========================================================================
Version 0.008 (2001-01-22)
------------------------------------------------------------------------
Changes: (jdw)
+ Added item _pdbx_database_status.dep_release_code_sequence
========================================================================
Version 0.009 (2001-03-02)
------------------------------------------------------------------------
Changes: (jdw)
+ Added missing mandatory codes and reset aliases for
_diffrn_radiation.pdbx_wavelenth_list.
========================================================================
Version 0.010 (2001-04-18)
------------------------------------------------------------------------
Changes: (jdw)
+ Added missing _item_type.codes for
_refine_hist.number_atoms_solvent
_refine_hist.number_atoms_total
_refine.overall_SU_B
_refine.overall_SU_ML
_refine.pdbx_overall_ESU_R
+ Added CCP4 data items output from REFMAC V5.
========================================================================
Version 0.011 (2001-06-14)
------------------------------------------------------------------------
Changes: (jdw)
+ Moved enumerations to examples for _pdbx_nmr_spectrometer.field_strength
+ _atom_site.pdb_auth_atom_name data type changed from code to atcode.
========================================================================
Version 0.012 (2001-06-28)
------------------------------------------------------------------------
Changes: (jdw)
+ _atom_site_anisotrop.pdbx_auth_* aliases corrected.
+ adjust regex for date:time type
========================================================================
Version 0.013 (2001-07-12)
------------------------------------------------------------------------
Changes: (jdw)
+ enumerations->examples for _pdbx_nmr_representative.selection_criteria and
_pdbx_database_related.db_name.
+ add regex for int and float ranges
========================================================================
Version 0.014 (2002-02-28)
------------------------------------------------------------------------
Changes: (jdw)
+ Add items for NMR model and PDB insert code to GEOM_BOND, GEOM_ANGLE,
GEOM_CONTACT, and GEOM_TORSION categories.
========================================================================
Version 0.015 (2002-05-22)
------------------------------------------------------------------------
Changes: (jdw)
+ Add PDBX_ENTITY_NONPOLY and fix missing data type codes.
========================================================================
Version 0.016 (2002-08-05)
------------------------------------------------------------------------
Changes: (jdw)
+ Add PDBX_AUDIT category.
========================================================================
Version 0.017 (2002-10-05)
------------------------------------------------------------------------
Changes: (jdw)
+ Final corrections of recommendations for NMR and X-ray deposition for
structural genomics.
========================================================================
Version 0.018 (2003-07-07)
------------------------------------------------------------------------
Changes: (jdw)
+ Integrated protein production data items.
========================================================================
Version 0.019 (2003-09-21)
------------------------------------------------------------------------
Changes: (jdw/hy)
+ Added additional phasing items for PDB_EXTRACT.
========================================================================
Version 0.020 (2003-10-30)
------------------------------------------------------------------------
Changes: (jdw/zf)
+ Fix cases where category keys are not flagged as mandatory
+ Add category PDBX_AUDIT_AUTHOR
========================================================================
Version 1.000 (2004-04-22)
------------------------------------------------------------------------
Changes: (jdw)
+ New packaging and naming
+ Integrate 3d em definitions
+ Relax enumerations to comply with existing legacy data.
+ Version to 1.000
========================================================================
Version 1.001 (2004-05-21)
------------------------------------------------------------------------
Changes: (jdw)
+ Fixed incorrect category in _pdbx_audit_author.address
+ Added _citation.pdbx_database_id_DOI
+ Fixed placement of _chem_comp.pdbx_align. Moved this item
to _chem_comp_atom.pdbx_align
========================================================================
Version 1.002 (2004-06-09)
------------------------------------------------------------------------
Changes: (jdw)
+ Added categories PDBX_DOMAIN, PDBX_SEQUENCE_RANGE,
PDBX_FEATURE_ENTRY, PDBX_FEATURE_ASSEMBLY, PDBX_FEATURE_DOMAIN,
and PDBX_FEATURE_SEQUENCE_RANGE.
========================================================================
Version 1.003 (2004-06-16)
------------------------------------------------------------------------
Changes: (jdw)
+ Fix miscellaneous unresolved links.
========================================================================
Version 1.004 (2004-08-04)
------------------------------------------------------------------------
Changes: (jdw)
+ Fix many data type errors in phasing section.
+ Add pdbx_contact_author
========================================================================
Version 1.005 (2004-09-28)
------------------------------------------------------------------------
Changes: (zkf,jdw)
+ Add missing pdbx_contact_author.postal_code item
+ Add missing pdbx_contact_author.city item
+ Add missing pdbx_contact_author.state_province item
+ Add enumerations in pdbx_contact_author.id
+ Modify enumerations in pdbx_contact_author.role
========================================================================
Version 1.006 (2004-10-10)
------------------------------------------------------------------------
Changes: (jdw)
+ Update enumerations in cryo-em dictionary.
========================================================================
Version 1.007 (2004-11-02)
------------------------------------------------------------------------
Changes: (jdw)
+ added pdbx_entity_prod_protocol, pdbx_exptl_crystal_grow_sol,
pdbx_exptl_crystal_grow_comp, and pdbx_exptl_crystal_cryo_treatment
categories
+ relax enumerations in cryo-em dictionary.
+ remove upper-bound for refine.occupancy_max
========================================================================
Version 1.008 (2004-11-15)
------------------------------------------------------------------------
Changes: (jdw)
+ fix typo in category save frame name pdbx_exptl_crystal_grow_comp.
========================================================================
Version 1.009 (2005-01-13)
------------------------------------------------------------------------
Changes: (zkf)
+ add _pdbx_database_status.status_code_sf item
+ add _pdbx_database_status.date_of_sf_release item
+ add _pdbx_database_status.status_code_mr item
+ add _pdbx_database_status.date_of_mr_release item
+ add _pdbx_database_status.SG_entry item
+ add _entity_poly.pdbx_target_identifier item
+ add pdbx_SG_project category
+ fixed enumeration values for _software.language
========================================================================
Version 1.010 (2005-01-25)
------------------------------------------------------------------------
Changes: (jdw)
+ change mandatory doc for _pdbx_database_status.SG_entry
+ fix key in category pdbx_database_PDB_obs_spr
========================================================================
Version 1.011 (2005-03-08)
------------------------------------------------------------------------
Changes: (jdw)
+ Included extensions from mmCIF dictionary...
Changes: (fzk)
+ add _pdbx_refine_tls_group.beg_auth_asym_id
+ add _pdbx_refine_tls_group.end_auth_asym_id
+ add enumeration values 'SGC' and 'NPPSFA' for
_pdbx_SG_project.initial_of_center
+ add enumeration values 'Structural Genomics Consortium' and
'National Project on Protein Structural and Functional Analyses'
for _pdbx_SG_project.full_name_of_center
+ fix _item_description.description for _entity_poly.pdbx_target_identifier
========================================================================
Version 1.012 (2005-03-29)
------------------------------------------------------------------------
Changes: (kh/jdw)
+ added preliminary set of extensions for macromolecular powder diffraction
experiments, including:
_pdbx_exptl_pd (category)
_pdbx_exptl_pd.entry.id
_pdbx_exptl_pd.spec_preparation_pH
_pdbx_exptl_pd.spec_preparation_pH_range
_pdbx_exptl_pd.spec_preparation
_diffrn_radiation.pdbx_analyzer
_refine.pdbx_pd_number_of_powder_patterns
_refine.pdbx_pd_number_of_points
_refine.pdbx_pd_meas_number_of_points
_refine.pdbx_pd_proc_ls_prof_R_factor
_refine.pdbx_pd_proc_ls_prof_wR_factor
_refine.pdbx_pd_Marquardt_correlation_coeff
_refine.pdbx_pd_Fsqrd_R_factor
_refine.pdbx_pd_ls_matrix_band_width
Changes: (fzk)
removed 'National Project on Protein Structural and Functional Analyses' from
_pdbx_SG_project.full_name_of_center,
added 'National Project on Protein Structural and Functional Analyses' to
_pdbx_SG_project.project_name
========================================================================
Version 1.013 (2005-04-05)
------------------------------------------------------------------------
Changes: (jdw)
+ Temporarily remove definitions from Image CIF dictionary
+ Added mandatory code for _cell.reciprocal_angle_beta
+ Added mandatory code for _pdbx_entity_nonpoly.entity_id
+ Fixed category attribute for _reflns_shell.pdbx_chi_squared
+ Changed mandatory code for _software.citation_id
========================================================================
Version 1.014 (2005-04-08)
------------------------------------------------------------------------
Changes: (jdw)
+ remove _struct_keywords.text from category key
========================================================================
Version 1.015 (2005-04-15)
------------------------------------------------------------------------
Changes: (jdw)
+ remove _entity_keywords.text from category key
========================================================================
Version 1.016 (2005-06-24)
------------------------------------------------------------------------
Changes: (jdw)
+ aliases repointed for items in category pdbx_database_remark
+ Added the following items:
_diffrn_detector.pdbx_frames_total
_diffrn_detector.pdbx_collection_time_total
_refine.pdbx_ls_sigma_Fsqd
_reflns.pdbx_Rmerge_I_all
_reflns.pdbx_netI_over_sigmaI
_reflns.pdbx_res_netI_over_av_sigmaI_2
_reflns.pdbx_res_netI_over_sigmaI_2
_reflns_shell.pdbx_netI_over_sigmaI_all
_reflns_shell.pdbx_netI_over_sigmaI_obs
_struct_biol.pdbx_formula_weight
_struct_biol.pdbx_formula_weight_method
_struct_biol_gen.pdbx_PDB_order
_phasing_MAD.pdbx_number_data_sets
_phasing_MAD.pdbx_anom_scat_method
_phasing_MIR.pdbx_number_derivatives
_phasing_set.pdbx_temp_details
+ miscellaneous editorial changes in descriptions and enumerations.
========================================================================
Version 1.017 (2005-06-27)
------------------------------------------------------------------------
Changes: (BMcM)
+ added _reflns.threshold_expression and _publ_author.email
+ numerous minor changes to wordings of definitions to align with mmcif
version 2.0.09 as released on International Tables G CD-ROM
========================================================================
Version 1.018 (2005-07-14)
------------------------------------------------------------------------
Changes: (jdw)
+ Added PDB_SOLN_SCATTER* definitions
+ Added _refln.pdbx_[F,I]_[minus,plus] and
_refln.pdbx_[F,I]_[minus,plus]_sigma
+ Extend enumeration for _pdbx_database_status.status_code_sf
========================================================================
Version 1.019 (2005-07-21)
------------------------------------------------------------------------
Changes: (jdw)
+ Added _struct.pdbx_formula_weight and _struct.pdbx_formula_weight_method
+ Added _refln.pdbx_HL_A_iso, _refln.pdbx_HL_B_iso, _refln.pdbx_HL_C_iso,
and _refln.pdbx_HL_D_iso
+ Added _phasing_set.pdbx_d_res_low/high _pdbx_phasing_MR.native_data_set_id
+ Added category pdbx_feature_monomer
========================================================================
Version 1.020 (2005-08-23)
------------------------------------------------------------------------
Changes: (jdw)
+ Correct typos in pdbx_feature_monomer.
+ Correct typos in examples in categories refine and publ_manuscript_incl
========================================================================
Version 1.021 (2005-10-12)
------------------------------------------------------------------------
Changes: (jdw)
+ added categories pdbx_refine_component, pdbx_chem_comp_descriptor,
pdbx_chem_comp_identifier, pdbx_chem_comp_import,pdbx_chem_comp_atom_edit,
pdbx_chem_comp_bond_edit, and pdbx_chem_comp_audit.
+ added stereochemistry and aromaticity flags to chem_comp_atom and
chem_comp_bond.
+ added alternate component and atom nomenclature to chem_comp_atom.
+ added alternate model coordinates to chem_comp_atom category
========================================================================
Version 1.022 (2006-02-24)
------------------------------------------------------------------------
Changes: (jdw)
+ Fixed syntax issues (ie. extra loop_) in items in _pdbx_construct.*
+ Added missing category groups in standard dictionary section 1.
+ Fixed category error for item _chem_comp_atom.pdbx_align
========================================================================
Version 1.023 (2006-03-01)
------------------------------------------------------------------------
Changes: (jdw)
+ Add _pdbx_contact_author.continent
+ Remove enums for _pdbx_contact_author.country
+ Added EMDB, TARGETDB, PEPCDB to _pdbx_database_related.db_name examples and
associated EM volume, associated NMR restraints, associated
structure factors, and associated protein target sequence/protocol
data to _pdbx_database_related.content_type.
========================================================================
Version 1.024 (2006-04-13)
------------------------------------------------------------------------
Changes: (jdw)
+ Correct alias for _struct_site_gen.pdbx_auth_ins_code.
+ Add enum 'polydeoxyribonucleotide/polyribonucleotide hybrid' to entity_poly.type.
+ update enums in pdbx_SG_project.
========================================================================
Version 1.025 (2006-04-18)
------------------------------------------------------------------------
Changes: (jdw)
+ fix data type for _entity_poly.type
========================================================================
Version 1.026 (2006-04-27)
------------------------------------------------------------------------
Changes: (jdw)
+ add 4 week enumeration/example for HOLD status items
+ add pdbx_ordinal items for chem_comp_atom/bond and pdbx_ambiguous_flag
to chem_comp.
========================================================================
Version 1.027 (2006-05-01)
------------------------------------------------------------------------
Changes: (jdw)
+ add _chemp_comp.pdbx_replaces/pdbx_replaced_by
========================================================================
Version 1.028 (2006-05-11)
------------------------------------------------------------------------
Changes: (jdw)
+ Make _chemp_comp.pdbx_replaces a comma separated list.
+ Adjust enumerations for SG sites
========================================================================
Version 1.029 (2006-06-12)
------------------------------------------------------------------------
Changes: (jdw)
+ More additions to enumerations for SG sites.
+ revise enumerations for status codes.
========================================================================
Version 1.030 (2006-06-27)
------------------------------------------------------------------------
Changes: (zf)
+ fixed the alias for _pdbx_refine_tls_group.beg_auth_seq_id item
========================================================================
Version 1.031 (2006-08-10)
------------------------------------------------------------------------
Changes: (jdw)
+ Correct typo in new definitions - change
_chem_comp_atom.pdbx_model_Cartn_[xyz]_2 to [xyz]_ideal
+ Add enum for NYSGXRC
+ Add enum for HOLD FOR 8 WEEKS.
========================================================================
Version 1.032 (2006-10-12)
------------------------------------------------------------------------
Changes: (jdw)
+Added Categories:
pdbx_helical_symmetry
pdbx_point_symmetry
pdbx_struct_entity_inst
pdbx_struct_oper_list
pdbx_struct_assembly
pdbx_struct_assembly_gen
pdbx_struct_asym_gen
pdbx_struct_msym_gen
pdbx_struct_legacy_oper_list
pdbx_reflns_twin
pdbx_struct_info
pdbx_re_refinement
pdbx_struct_assembly_prop
pdbx_struct_ref_seq_feature
pdbx_struct_ref_seq_feature_prop
pdbx_struct_chem_comp_diagnostics
+Added items:
_pdbx_helical_symmetry.entry_id
_pdbx_helical_symmetry.number_of_operations
_pdbx_helical_symmetry.rotation_per_n_subunits
_pdbx_helical_symmetry.rise_per_n_subunits
_pdbx_helical_symmetry.n_subunits_divisor
_pdbx_helical_symmetry.dyad_axis
_pdbx_helical_symmetry.circular_symmetry
_pdbx_point_symmetry.entry_id
_pdbx_point_symmetry.Schoenflies_symbol
_pdbx_point_symmetry.H-M_notation
_pdbx_point_symmetry.circular_symmetry
_pdbx_struct_entity_inst.details
_pdbx_struct_entity_inst.entity_id
_pdbx_struct_entity_inst.id
_pdbx_struct_oper_list.id
_pdbx_struct_oper_list.type
_pdbx_struct_oper_list.name
_pdbx_struct_oper_list.matrix[1][1]
_pdbx_struct_oper_list.matrix[1][2]
_pdbx_struct_oper_list.matrix[1][3]
_pdbx_struct_oper_list.matrix[2][1]
_pdbx_struct_oper_list.matrix[2][2]
_pdbx_struct_oper_list.matrix[2][3]
_pdbx_struct_oper_list.matrix[3][1]
_pdbx_struct_oper_list.matrix[3][2]
_pdbx_struct_oper_list.matrix[3][3]
_pdbx_struct_oper_list.vector[1]
_pdbx_struct_oper_list.vector[2]
_pdbx_struct_oper_list.vector[3]
_pdbx_struct_assembly.details
_pdbx_struct_assembly.id
_pdbx_struct_assembly_gen.entity_inst_id
_pdbx_struct_assembly_gen.assembly_id
_pdbx_struct_assembly_gen.oper_expression
_pdbx_struct_asym_gen.entity_inst_id
_pdbx_struct_asym_gen.asym_id
_pdbx_struct_asym_gen.oper_expression
_pdbx_struct_msym_gen.entity_inst_id
_pdbx_struct_msym_gen.msym_id
_pdbx_struct_msym_gen.oper_expression
_pdbx_struct_legacy_oper_list.id
_pdbx_struct_legacy_oper_list.name
_pdbx_struct_legacy_oper_list.matrix[1][1]
_pdbx_struct_legacy_oper_list.matrix[1][2]
_pdbx_struct_legacy_oper_list.matrix[1][3]
_pdbx_struct_legacy_oper_list.matrix[2][1]
_pdbx_struct_legacy_oper_list.matrix[2][2]
_pdbx_struct_legacy_oper_list.matrix[2][3]
_pdbx_struct_legacy_oper_list.matrix[3][1]
_pdbx_struct_legacy_oper_list.matrix[3][2]
_pdbx_struct_legacy_oper_list.matrix[3][3]
_pdbx_struct_legacy_oper_list.vector[1]
_pdbx_struct_legacy_oper_list.vector[2]
_pdbx_struct_legacy_oper_list.vector[3]
_pdbx_reflns_twin.diffrn_id
_pdbx_reflns_twin.crystal_id
_pdbx_reflns_twin.type
_pdbx_reflns_twin.operator
_pdbx_reflns_twin.fraction
_pdbx_reflns_twin.mean_I2_over_mean_I_square
_pdbx_reflns_twin.mean_F_square_over_mean_F2
_struct_conn.pdbx_dist_value
_pdbx_struct_info.type
_pdbx_struct_info.value
_pdbx_struct_assembly_prop.details
_pdbx_re_refinement.entry_id
_pdbx_re_refinement.citation_id
_pdbx_re_refinement.details
_pdbx_struct_assembly_prop.biol_id
_pdbx_struct_assembly_prop.type
_pdbx_struct_assembly_prop.value
_pdbx_struct_assembly_prop.details
_struct_biol.pdbx_aggregation_state
_struct_biol.pdbx_assembly_method
_entry.pdbx_DOI
_citation.unpublished_flag
_entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id
_entity_src_gen.pdbx_host_org_ncbi_taxonomy_id
_entity_src_nat.pdbx_ncbi_taxonomy_id
_pdbx_struct_ref_seq_feature.feature_id
_pdbx_struct_ref_seq_feature.align_id
_pdbx_struct_ref_seq_feature.type
_pdbx_struct_ref_seq_feature.details
_pdbx_struct_ref_seq_feature.pdb_strand_id
_pdbx_struct_ref_seq_feature.asym_id
_pdbx_struct_ref_seq_feature.beg_auth_seq_id
_pdbx_struct_ref_seq_feature.end_auth_seq_id
_pdbx_struct_ref_seq_feature.beg_seq_num
_pdbx_struct_ref_seq_feature.end_seq_num
_pdbx_struct_ref_seq_feature.beg_auth_mon_id
_pdbx_struct_ref_seq_feature.end_auth_mon_id
_pdbx_struct_ref_seq_feature.beg_pdb_ins_code
_pdbx_struct_ref_seq_feature.end_pdb_ins_code
_pdbx_struct_ref_seq_feature_prop.feature_id
_pdbx_struct_ref_seq_feature_prop.property_id
_pdbx_struct_ref_seq_feature_prop.type
_pdbx_struct_ref_seq_feature_prop.value
_pdbx_struct_ref_seq_feature_prop.details
_pdbx_struct_ref_seq_feature_prop.beg_db_mon_id
_pdbx_struct_ref_seq_feature_prop.end_db_mon_id
_pdbx_struct_ref_seq_feature_prop.beg_db_seq_id
_pdbx_struct_ref_seq_feature_prop.end_db_seq_id
========================================================================
Version 1.033 (2006-10-16)
------------------------------------------------------------------------
Changes: (jdw)
+ Correct typos pdbx_chem_comp_descriptors/identifiers
+ add ordinal data items to these cateogories.
+ added _pdbx_refine.free_R_error_no_cutoff
========================================================================
Version 1.034 (2006-11-01)
------------------------------------------------------------------------
Changes: (jdw)
+ Adjust mandatory codes for pdbx_entity_inst_id.
========================================================================
Version 1.035 (2006-11-05)
------------------------------------------------------------------------
Changes: (jdw)
+ missing data types in pdbx_struct_msym/asym_gen.
+ _citation.pdbx_unpublished enum typo
========================================================================
Version 1.036 (2006-11-14)
------------------------------------------------------------------------
Changes: (jdw)
+ revise category keys in pdbx_chem_comp_atom_edit
and pdbx_chem_comp_bond_edit.
+ removed unused category pdbx_chem_comp_protonation_site
+ added _chem_comp.pdbx_model_coordinates_details and
_chem_comp.pdbx_ideal_coordinates_details.
========================================================================
Version 1.037 (2006-12-15)
------------------------------------------------------------------------
Changes: (jdw)
+ corrected type in _chem_comp.pdbx_ideal_coordinates_details
_chem_comp.pdbx_model_coordinates_details definitions.
+ added _chem_comp.pdbx_ideal_coordinates_missing_flag
+ added _chem_comp.pdbx_model_coordinates_missing_flag
+ In chem_comp_atom /bond - added missing enumerations for atom/bond
stereo_config and aromatic flags.
+ added PUBCHEM_SID and PUBCHEM_CID to pdbx_chem_comp_identifier.type.
========================================================================
Version 1.038 (2007-02-02)
------------------------------------------------------------------------
Changes: (jdw)
+ Added category PDBX_VERSION.
========================================================================
Version 1.040 (2007-03-20)
------------------------------------------------------------------------
Changes: (jdw)
+ skip version 1.039 to sync with remediation dictionary version.
+ Updated enumerations and boundary values for _pdbx_database_status.deposit_site
*.isotopic_labeling, _citation.pdbx_database_id_PubMed.
========================================================================
Version 1.041 (2007-04-04)
------------------------------------------------------------------------
Changes: (jdw)
Adjust category key for PDBX_VERSION category.
Update definition of _pdbx_struct_oper_list.id
========================================================================
Version 1.042 (2007-05-20)
------------------------------------------------------------------------
Changes: (jdw)
+ Add _software.classification to category key.
+ Change enumerations for _pdbx_chem_comp_descriptors.program and
_pdbx_chem_comp_identifiers.program to examples.
+ Make category keys in audit_conform mandatory
+ remove incorrect parent-child link to
_pdbx_struct_assembly_gen.oper_expression
+ Added _pdbx_struct_assembly_gen.asym_id_list and replaced
_pdbx_struct_assembly_gen.entity_inst_id with this item
in the key for this category. Suppressed parent child
relationships between _pdbx_struct_entity_inst.id and
categories outside the _pdbx_struct_* group.
+ Added _chem_comp.pdbx_model_coordinates_db_code, _chem_comp.pdbx_initial_date,
_chem_comp.pdbx_modified_date.
+ Data types changed to int for - _atom_site.pdbx_PDB_model_num,
_struct_conf.pdbx_PDB_helix_length, _pdbx_poly_seq_scheme.ndb_seq_num,
_pdbx_struct_sheet_hbond.range_1_label_seq_id,
_pdbx_struct_sheet_hbond.range_2_label_seq_id,
_atom_site_anisotrop.pdbx_label_seq_id, _struct_conn.pdbx_ptnr3_label_seq_id.
+ _em_vitrification.humidity data type changed to float.
+ category key for refine_ls_restr_ncs changed to
_refine_ls_restr_ncs.dom_id, _refine_ls_restr_ncs.pdbx_type,
_refine_ls_restr_ncs.pdbx_asym_id.
========================================================================
Version 1.043 (2007-05-28)
------------------------------------------------------------------------
Changes: (jdw)
+ adjust child data types for consistency with parent types.
+ removed aliases to local status items in pdbx_database_status.
========================================================================
Version 1.044 (2007-05-30)
------------------------------------------------------------------------
Changes: (jdw/as)
+ added _citation_author.ordinal to category key
+ remove duplicate data item specifications in category entity_src_gen
+ miscellaneous corrections to data item references in definitions
+ make all 'replaces/replacedby' relationships reciprocal
+ make all key items mandatory.
+ add program and program_version to the key of category
pdbx_chem_comp_identifier
+ suppress aliases to the ebi_extension dictionary.
========================================================================
Version 1.045 (2007-06-23)
------------------------------------------------------------------------
Changes: (jdw)
+ change data type for _pdbx_database_PDB_obs_spr.replace_pdb_id to line
+ remove parent/child relationship for - _chem_comp.mon_nstd_parent_comp_id
+ extend enumerations for _pdbx_SG_project
+ data type _diffrn_detector.pdbx_collection_date made yyyy-mm-dd:hh:mm-flex
+ extend enumerations for _pdbx_nmr_exptl_sample.concentration_units
+ make pdbx_database_status - author_release_status and
recvd_initial_deposition_date items optional
+ adjust enumeration case for _pdbx_chem_comp_descriptor.type
+ supress parent relationship for _phasing_MIR_der_site.atom_type_symbol
+ uchar3 adjusted to accept all possible 3-letter-code values -
+ extended enumeration for _software.language
+ data type for _chem_comp.mon_nstd_parent_comp_id changed to uline
========================================================================
Version 1.046 (2007-08-14)
------------------------------------------------------------------------
Changes: (jdw/kh/zf)
+ Replace ebi_validate_* categories with pdbx_validate_* categories including
categories describing planar deviations. These categories provide placeholder
definitions for mapping PDB REMARK 500 validation data and other PDB remarks -
Added categories:
pdbx_validate_close_contact,pdbx_validate_symm_contact,pdbx_validate_rmsd_bond,
pdbx_validate_rmsd_angle,pdbx_validate_torsion,pdbx_validate_peptide_omega,
pdbx_validate_chiral,pdbx_validate_planes,pdbx_validate_planes_atom,
pdbx_validate_main_chain_plane, pdbx_struct_conn_angle, pdbx_unobs_or_zero_occ_residues
pdbx_unobs_or_zero_occ_atoms, pdbx_struct_mod_residue, and pdbx_entry_details
+ Add 'identity operation' to enums for _pdbx_struct_oper_list.type
+ _chem_comp.pdbx_processing_site added.
========================================================================
Version 1.047 (2007-08-24)
------------------------------------------------------------------------
Changes: (jdw/kh/zf)
+ Add categories pdbx_struct_ref_seq_insertion and pdbx_struct_ref_seq_deletion.
========================================================================
Version 1.048 (2007-11-18)
------------------------------------------------------------------------
Changes: (jdw/kh)
+ allow leading '+' for data type int
+ add '[]' to allowed characters for data types code and ucode -
+ make items other than the category key in ENTITY_SRC_NAT optional.
========================================================================
Version 1.049 (2008-01-09)
------------------------------------------------------------------------
+ Added _entity_poly.rcsb_build_self_reference, _refine.pdbx_overall_phase_error and
_refine_ls_shell.pdbx_phase_error
+ Added contributed items from Howard Einsphar and Manfred Weiss - _reflns.pdbx_Rpim_I_all
_reflns_shell.pdbx_Rpim_I_all
========================================================================
Version 1.050 (2008-01-24)
------------------------------------------------------------------------
Changes (jdw,zf):
+ make _pdbx_validate_close_contact.symm_as_xyz_1,2 optional
========================================================================
Version 1.051 (2008-02-10)
------------------------------------------------------------------------
Changes: (jw):
+ Added contributed item from Acta Cryst. editors by way of Brian McMahon,
_reflns.pdbx_d_opt.
========================================================================
Version 1.052 (2008-05-29)
------------------------------------------------------------------------
Changes: (jdw)
+ Added- _refine_ls_restr_ncs.pdb_ens_id, _struct_ncs_dom.pdbx_ens_id,
_struct_ncs_dom_lim.pdbx_ens_id.
+ Removed parent-child references to the atom_site category from categories
pdbx_unobs_or_zero_occ_atoms/residues.
** Note this is the last main version of the dictionary supporting version PDB 3.1 files.
========================================================================
Version 1.0521 (2008-08-08)
------------------------------------------------------------------------
Changes: (jdw) BRANCH REVISION
+ update enumeration for _pdbx_database_related.content_type
+ add _chem_comp_atom.pdbx_component_atom_id
+ add _chem_comp_atom.pdbx_component_comp_id
+ add _chem_comp_atom.pdbx_subcomponent_list
+ added _pdbx_chem_comp_feature.comp_id, _pdbx_chem_comp_feature.type,
_pdbx_chem_comp_feature.value and _pdbx_chem_comp_feature.source
+ _chem_comp.type added enumeration - 'peptide-like'
========================================================================