Crystallographic Information Framework

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Index

Macromolecular dictionary (mmCIF) version 2.0.09

Category REFINE_LS_RESTR_NCS

Name:
'refine_ls_restr_ncs'

Description:

   Data items in the REFINE_LS_RESTR_NCS category record details
   about the restraints applied to atom positions in domains
   related by noncrystallographic symmetry during least-squares
   refinement, and also about the deviation of the restrained
   atomic parameters at the end of the refinement.  It is
   expected that these values will only be reported once for each
   set of restrained domains.

Example:

Example 1 - based on laboratory records for the collagen-like peptide, HYP-. 
 
    _refine_ls_restr_ncs.dom_id              d2
    _refine_ls_restr_ncs.weight_position     300.0
    _refine_ls_restr_ncs.weight_B_iso        2.0
    _refine_ls_restr_ncs.rms_dev_position    0.09
    _refine_ls_restr_ncs.rms_dev_B_iso       0.16
    _refine_ls_restr_ncs.ncs_model_details
    ;
     NCS restraint for pseudo-twofold symmetry between domains
     d1 and d2.  Position weight coefficient given in
     Kcal/(mol \%A^2^) and isotropic B weight coefficient given
     in \%A^2^.
    ;


Category groups:
    inclusive_group
    refine_group
Category key:
    _refine_ls_restr_ncs.dom_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.