Crystallographic Information Framework

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Index

Protein Data Bank exchange dictionary (pdbx) version 1.0521

Category PDBX_VALIDATE_CLOSE_CONTACT

Name:
'pdbx_validate_close_contact'

Description:

   Data items in the PDBX_VALIDATE_CLOSE_CONTACT category list the
    atoms within the entry that are in close contact with regard
    the distances expected from either covalent bonding or closest
    approach by van der Waals contacts. Contacts within
    the asymmetric unit are considered.

    For those contacts not involving hydrogen a limit of
    2.2 Angstroms is used. For contacts involving a hydrogen atom 
    a cutoff of 1.6 Angstroms is used.

Example:

Example 1 
 
loop_
_pdbx_validate_close_contact.id
_pdbx_validate_close_contact.PDB_model_num
_pdbx_validate_close_contact.auth_atom_id_1
_pdbx_validate_close_contact.auth_asym_id_1
_pdbx_validate_close_contact.auth_comp_id_1
_pdbx_validate_close_contact.auth_seq_id_1
_pdbx_validate_close_contact.PDB_ins_code_1
_pdbx_validate_close_contact.label_alt_id_1
_pdbx_validate_close_contact.auth_atom_id_2
_pdbx_validate_close_contact.auth_asym_id_2
_pdbx_validate_close_contact.auth_comp_id_2
_pdbx_validate_close_contact.auth_seq_id_2
_pdbx_validate_close_contact.PDB_ins_code_2
_pdbx_validate_close_contact.label_alt_id_2
_pdbx_validate_close_contact.dist
   1     1     .  B  VAL     36  .  .       .  B  ARG    108  .  .         2.16
   2     1     .  B  ARG    108  .  .       .  B  VAL     36  .  .         2.16


Category groups:
    inclusive_group
    validate_group
    pdbx_group
Category key:
    _pdbx_validate_close_contact.id

Mandatory category: no


International Tables for Crystallography

Volume G: Definition and exchange of crystallographic data

First online edition (2006)

Edited by S. R. Hall and B. McMahon

An essential guide and reference to CIF for programmers, data managers handling crystal-structure information and practising crystallographers.