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