Crystallographic Information Framework

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Index

Macromolecular dictionary (mmCIF) version 2.0.09

Category REFINE_LS_RESTR

Name:
'refine_ls_restr'

Description:

   Data items in the REFINE_LS_RESTR category record details about
   the restraints applied to various classes of parameters during
   the least-squares refinement.

Example:

Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. 
 
    loop_
    _refine_ls_restr.type
    _refine_ls_restr.dev_ideal_target
    _refine_ls_restr.dev_ideal
    _refine_ls_restr.number
    _refine_ls_restr.criterion
    _refine_ls_restr.rejects
     'p_bond_d'           0.020  0.018  1654  '> 2\s'  22
     'p_angle_d'          0.030  0.038  2246  '> 2\s'  139
     'p_planar_d'         0.040  0.043  498   '> 2\s'  21
     'p_planar'           0.020  0.015  270   '> 2\s'  1
     'p_chiral'           0.150  0.177  278   '> 2\s'  2
     'p_singtor_nbd'      0.500  0.216  582   '> 2\s'  0
     'p_multtor_nbd'      0.500  0.207  419   '> 2\s'  0
     'p_xyhbond_nbd'      0.500  0.245  149   '> 2\s'  0
     'p_planar_tor'       3.0    2.6    203   '> 2\s'  9
     'p_staggered_tor'    15.0   17.4   298   '> 2\s'  31
     'p_orthonormal_tor'  20.0   18.1   12    '> 2\s'  1


Category groups:
    inclusive_group
    refine_group
Category key:
    _refine_ls_restr.type

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.