|
INTERNATIONAL TABLES for CRYSTALLOGRAPHY |
Volume G |
Definition and Exchange of Crystallographic Data |
========================================================================
Version 0.001 (2000-05-23)
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Initial revision based on RCSB local dictionaries
and EBI database schema. J. Westbrook and J. Ionides
========================================================================
Version 0.002 (2000-06-06)
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Changes: (jdw)
+ Added items in refine_hist and exptl_crystal_grow
========================================================================
Version 0.003 (2000-10-16)
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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)
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Changes: (jdw)
+ Added optional timestamps to data items.
+ Repositioned parent items in PDBX_POLY_SEQ_SCHEME.
========================================================================
Version 0.005 (2000-10-25)
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Changes: (jdw)
+ drop category PDBX_DATABASE_REMARK
========================================================================
Version 0.006 (2000-10-26)
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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)
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Changes: (jdw)
+ Added item _pdbx_database_status.dep_release_code_sequence
========================================================================
Version 0.009 (2001-03-02)
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Changes: (jdw)
+ Added missing mandatory codes and reset aliases for
_diffrn_radiation.pdbx_wavelenth_list.
========================================================================
Version 0.010 (2001-04-18)
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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)
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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)
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Changes: (jdw)
+ Add PDBX_ENTITY_NONPOLY and fix missing data type codes.
========================================================================
Version 0.016 (2002-08-05)
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Changes: (jdw)
+ Add PDBX_AUDIT category.
========================================================================
Version 0.017 (2002-10-05)
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Changes: (jdw)
+ Final corrections of recommendations for NMR and X-ray deposition for
structural genomics.
========================================================================
Version 0.018 (2003-07-07)
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Changes: (jdw)
+ Integrated protein production data items.
========================================================================
Version 0.019 (2003-09-21)
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Changes: (jdw/hy)
+ Added additional phasing items for PDB_EXTRACT.
========================================================================
Version 0.020 (2003-10-30)
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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)
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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)
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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)
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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)
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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
========================================================================
Copyright © 2005 International Union of Crystallography