Table A3.6.1.1

Fitzgerald, P. M. D.; Westbrook, J. D.; Bourne, P. E.; McMahon, B.; Watenpaugh, K. D.; Berman, H. M.

doi:10.1107/97809553602060000738

International
Tables for
Crystallography
Volume G
Definition and exchange of crystallographic data
Edited by S. R. Hall and B. McMahon

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International Tables for Crystallography (2006). Vol. G. ch. 3.6, p. 196

Table A3.6.1.1

P. M. D. Fitzgerald,^a ^* J. D. Westbrook,^b P. E. Bourne,^c B. McMahon,^d K. D. Watenpaugh^e and H. M. Berman^f

^a Merck Research Laboratories, Rahway, New Jersey, USA,^bProtein Data Bank, Research Collaboratory for Structural Bioinformatics, Rutgers, The State University of New Jersey, Department of Chemistry and Chemical Biology, 610 Taylor Road, Piscataway, New Jersey, USA,^cResearch Collaboratory for Structural Bioinformatics, San Diego Supercomputer Center, University of California, San Diego, 9500 Gilman Drive, La Jolla, CA 92093-0537, USA,^dInternational Union of Crystallography, 5 Abbey Square, Chester CH1 2HU, England,^eretired; formerly Structural, Analytical and Medicinal Chemistry, Pharmacia Corporation, Kalamazoo, Michigan, USA, and ^fProtein Data Bank, Research Collaboratory for Structural Bioinformatics, Rutgers, The State University of New Jersey, Department of Chemistry and Chemical Biology, 610 Taylor Road, Piscataway, New Jersey, USA
Correspondence e-mail: paula_fitzgerald@merck.com

Table A3.6.1.1 | top | pdf |
Categories in the mmCIF dictionary

Numbers in parentheses refer to the section of this chapter in which each category is described in detail.

ATOM group (§3.6.7.1)	DIFFRN group (§3.6.5.2)	PUBL (see IUCR group)
ATOM_SITE (§3.6.7.1.1(a))	DIFFRN (§3.6.5.2(a))	PUBL_AUTHOR (see IUCR group)
ATOM_SITE_ANISOTROP (§3.6.7.1.1(b))	DIFFRN_ATTENUATOR (§3.6.5.2(b))	PUBL_BODY (see IUCR group)
ATOM_SITES (§3.6.7.1.2(a))	DIFFRN_DETECTOR (§3.6.5.2(c))	PUBL_MANUSCRIPT_INCL (see IUCR group)
ATOM_SITES_ALT (§3.6.7.1.4(a))	DIFFRN_MEASUREMENT (§3.6.5.2(d))
ATOM_SITES_ALT_ENS (§3.6.7.1.4(b))	DIFFRN_ORIENT_MATRIX (§3.6.5.2(e))	REFINE group (§3.6.6.2)
ATOM_SITES_ALT_GEN (§3.6.7.1.4(c))	DIFFRN_ORIENT_REFLN (§3.6.5.2(f))	REFINE (§3.6.6.2.1(a))
ATOM_SITES_FOOTNOTE (§3.6.7.1.2(b))	DIFFRN_RADIATION (§3.6.5.2(g))	REFINE_ANALYZE (§3.6.6.2.2)
ATOM_TYPE (§3.6.7.1.3)	DIFFRN_RADIATION_WAVELENGTH (§3.6.5.2(h))	REFINE_B_ISO (§3.6.6.2.4(a))
	DIFFRN_REFLN (§3.6.5.2(i))	REFINE_FUNCT_MINIMIZED (§3.6.6.2.1(b))
AUDIT group (§3.6.9.1)	DIFFRN_REFLNS (§3.6.5.2(j))	REFINE_HIST (§3.6.6.2.5)
AUDIT (§3.6.9.1(a))	DIFFRN_REFLNS_CLASS (§3.6.5.2(k))	REFINE_LS_RESTR (§3.6.6.2.3(a))
AUDIT_AUTHOR (§3.6.9.1(b))	DIFFRN_SCALE_GROUP (§3.6.5.2(l))	REFINE_LS_RESTR_NCS (§3.6.6.2.3(b))
AUDIT_CONFORM (§3.6.9.1(c))	DIFFRN_SOURCE (§3.6.5.2(m))	REFINE_LS_CLASS (§3.6.2.2.3(e))
AUDIT_CONTACT_AUTHOR (§3.6.9.1(d))	DIFFRN_STANDARD_REFLN (§3.6.5.2(n))	REFINE_LS_RESTR_TYPE (§3.6.6.2.3(c))
AUDIT_LINK (§3.6.9.2(c))	DIFFRN_STANDARDS (§3.6.5.2(o))	REFINE_LS_SHELL (§3.6.6.2.3(d))
		REFINE_OCCUPANCY (§3.6.6.2.4(b))
CELL group (§3.6.5.1)	ENTITY group (§3.6.7.3)
CELL (§3.6.5.1(a))	ENTITY (§3.6.7.3.1(a))	REFLN group (§3.6.6.3)
CELL_MEASUREMENT (§3.6.5.1(b))	ENTITY_KEYWORDS (§3.6.7.3.1(b))	REFLN (§3.6.6.3.1(a))
CELL_MEASUREMENT_REFLN (§3.6.5.1(c))	ENTITY_LINK (see CHEM_LINK group)	REFLN_SYS_ABS (§3.6.6.3.1(b))
	ENTITY_NAME_COM (§3.6.7.3.1(c))	REFLNS (§3.6.6.3.2(a))
CHEM_COMP group (§3.6.7.2.2)	ENTITY_NAME_SYS (§3.6.7.3.1(d))	REFLNS_CLASS (§3.6.6.3.2(d))
CHEM_COMP (§3.6.7.2.2(a))	ENTITY_POLY (§3.6.7.3.2(a))	REFLNS_SCALE (§3.6.6.3.2(b))
CHEM_COMP_ANGLE (§3.6.7.2.2(b))	ENTITY_POLY_SEQ (§3.6.7.3.2(b))	REFLNS_SHELL (§3.6.6.3.2(c))
CHEM_COMP_ATOM (§3.6.7.2.2(c))	ENTITY_SRC_GEN (§3.6.7.3.1(e))
CHEM_COMP_BOND (§3.6.7.2.2(d))	ENTITY_SRC_NAT (§3.6.7.3.1(f))	SOFTWARE (see COMPUTING group)
CHEM_COMP_CHIR (§3.6.7.2.2(e))		SPACE_GROUP (see SYMMETRY group)
CHEM_COMP_CHIR_ATOM (§3.6.7.2.2(f))	ENTRY group (§3.6.9.2)	SPACE_GROUP_SYMOP (see SYMMETRY group)
CHEM_COMP_LINK (see CHEM_LINK group)	ENTRY (§3.6.9.2(a))
CHEM_COMP_PLANE (§3.6.7.2.2(h))	ENTRY_LINK (§3.6.9.2(b))	STRUCT group (§3.6.7.5)
CHEM_COMP_PLANE_ATOM (§3.6.7.2.2(i))		STRUCT (§3.6.7.5.1(a))
CHEM_COMP_TOR (§3.6.7.2.2(j))	EXPTL group (§3.6.5.3)	STRUCT_ASYM (§3.6.7.5.1(b))
CHEM_COMP_TOR_VALUE (§3.6.7.2.2(k))	EXPTL (§3.6.5.3.1(a))	STRUCT_BIOL (§3.6.7.5.1(c))
	EXPTL_CRYSTAL (§3.6.5.3.1(b))	STRUCT_BIOL_GEN (§3.6.7.5.1(d))
CHEM_LINK group (§3.6.7.2.3)	EXPTL_CRYSTAL_FACE (§3.6.5.3.1(c))	STRUCT_BIOL_KEYWORDS (§3.6.7.5.1(e))
CHEM_COMP_LINK (§3.6.7.2.2(g))	EXPTL_CRYSTAL_GROW (§3.6.5.3.2(a))	STRUCT_BIOL_VIEW (§3.6.7.5.1(f))
CHEM_LINK (§3.6.7.2.3(a))	EXPTL_CRYSTAL_GROW_COMP (§3.6.5.3.2(b))	STRUCT_CONF (§3.6.7.5.2(b))
CHEM_LINK_ANGLE (§3.6.7.2.3(b))		STRUCT_CONF_TYPE (§3.6.7.5.2(a))
CHEM_LINK_BOND (§3.6.7.2.3(c))	GEOM group (§3.6.7.4)	STRUCT_CONN (§3.6.7.5.3(b))
CHEM_LINK_CHIR (§3.6.7.2.3(d))	GEOM (§3.6.7.4(a))	STRUCT_CONN_TYPE (§3.6.7.5.3(a))
CHEM_LINK_CHIR_ATOM (§3.6.7.2.3(e))	GEOM_ANGLE (§3.6.7.4(b))	STRUCT_KEYWORDS (§3.6.7.5.1(g))
CHEM_LINK_PLANE (§3.6.7.2.3(f))	GEOM_BOND (§3.6.7.4(c))	STRUCT_MON_DETAILS (§3.6.7.5.4(a))
CHEM_LINK_PLANE_ATOM (§3.6.7.2.3(g))	GEOM_CONTACT (§3.6.7.4(d))	STRUCT_MON_NUCL (§3.6.7.5.4(b))
CHEM_LINK_TOR (§3.6.7.2.3(h))	GEOM_HBOND (§3.6.7.4(e))	STRUCT_MON_PROT (§3.6.7.5.4(c))
CHEM_LINK_TOR_VALUE (§3.6.7.2.3(i))	GEOM_TORSION (§3.6.7.4(f))	STRUCT_MON_PROT_CIS (§3.6.7.5.4(d))
ENTITY_LINK (§3.6.7.2.3(j))		STRUCT_NCS_DOM (§3.6.7.5.5(c))
	IUCR group (§3.6.8.4)	STRUCT_NCS_DOM_LIM (§3.6.7.5.5(d))
CHEMICAL group (§3.6.7.2)	JOURNAL (§3.6.8.4.1(a))	STRUCT_NCS_ENS (§3.6.7.5.5(a))
CHEMICAL (§3.6.7.2.1(a))	JOURNAL_INDEX (§3.6.8.4.1(b))	STRUCT_NCS_ENS_GEN (§3.6.7.5.5(b))
CHEMICAL_CONN_ATOM (§3.6.7.2.1(b))	PUBL (§3.6.8.4.2(a))	STRUCT_NCS_OPER (§3.6.7.5.5(e))
CHEMICAL_CONN_BOND (§3.6.7.2.1(c))	PUBL_AUTHOR (§3.6.8.4.2(b))	STRUCT_REF (§3.6.7.5.6(a))
CHEMICAL_FORMULA (§3.6.7.2.1(d))	PUBL_BODY (§3.6.8.4.2(c))	STRUCT_REF_SEQ (§3.6.7.5.6(b))
	PUBL_MANUSCRIPT_INCL (§3.6.8.4.2(d))	STRUCT_REF_SEQ_DIF (§3.6.7.5.6(c))
CITATION group (§3.6.8.1)		STRUCT_SHEET (§3.6.7.5.7(a))
CITATION (§3.6.8.1(a))	PHASING group (§3.6.6.1)	STRUCT_SHEET_HBOND (§3.6.7.5.7(e))
CITATION_AUTHOR (§3.6.8.1(b))	PHASING (§3.6.6.1.1)	STRUCT_SHEET_ORDER (§3.6.7.5.7(d))
CITATION_EDITOR (§3.6.8.1(c))	PHASING_AVERAGING (§3.6.6.1.2)	STRUCT_SHEET_RANGE (§3.6.7.5.7(c))
	PHASING_ISOMORPHOUS (§3.6.6.1.3)	STRUCT_SHEET_TOPOLOGY (§3.6.7.5.7(b))
COMPUTING group (§3.6.8.2)	PHASING_MAD (§3.6.6.1.4(a))	STRUCT_SITE (§3.6.7.5.8(a))
COMPUTING (§3.6.8.2(a))	PHASING_MAD_CLUST (§3.6.6.1.4(b))	STRUCT_SITE_GEN (§3.6.7.5.8(c))
SOFTWARE (§3.6.8.2(b))	PHASING_MAD_EXPT (§3.6.6.1.4(c))	STRUCT_SITE_KEYWORDS (§3.6.7.5.8(b))
	PHASING_MAD_RATIO (§3.6.6.1.4(d))	STRUCT_SITE_VIEW (§3.6.7.5.8(d))
DATABASE group (§§3.6.8.3, 3.6.9.3)	PHASING_MAD_SET (§3.6.6.1.4(e))
DATABASE (§3.6.8.3.1(a))	PHASING_MIR (§3.6.6.1.5(a))	SYMMETRY group (§3.6.7.6)
DATABASE_2 (§3.6.8.3.1(b))	PHASING_MIR_DER (§3.6.6.1.5(c))	SPACE_GROUP (§3.6.7.6(c))
The following also belong to the PDB group	PHASING_MIR_DER_REFLN (§3.6.6.1.5(d))	SPACE_GROUP_SYMOP (§3.6.7.6(d))
DATABASE_PDB_CAVEAT (§3.6.8.3.2(e))	PHASING_MIR_DER_SHELL (§3.6.6.1.5(e))	SYMMETRY (§3.6.7.6(a))
DATABASE_PDB_MATRIX (§3.6.8.3.2(c))	PHASING_MIR_DER_SITE (§3.6.6.1.5(f))	SYMMETRY_EQUIV (§3.6.7.6(b))
DATABASE_PDB_REMARK (§3.6.8.3.2(f))	PHASING_MIR_SHELL (§3.6.6.1.5(b))
DATABASE_PDB_REV (§3.6.8.3.2(a))	PHASING_SET (§3.6.6.1.6(a))	VALENCE group (§3.6.7.7)
DATABASE_PDB_REV_RECORD (§3.6.8.3.2(b))	PHASING_SET_REFLN (§3.6.6.1.6(b))	VALENCE_PARAM group (§3.6.7.7(a))
DATABASE_PDB_TVECT (§3.6.8.3.2(d))		VALENCE_REF group (§3.6.7.7(b))