PDBx/mmCIF
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Data Category refine_ls_restr_ncs

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General

Category name
refine_ls_restr_ncs
Required in PDB entries
no
Category group membership
refine_group
Used in current PDB entries
Yes, in about 7.8 % of entries

Category Relationship Diagrams

70
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Category 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.

Category Example

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    _refine_ls_restr_ncs.pdbx_ordinal        1
    _refine_ls_restr_ncs.dom_id              d2
    _refine_ls_restr_ncs.pdbx_refine_id      'X-RAY DIFFRACTION'
    _refine_ls_restr_ncs.pdbx_ens_id         1
    _refine_ls_restr_ncs.pdbx_asym_id        A
    _refine_ls_restr_ncs.pdbx_type           'medium positional'
    _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^.
    ;

Key Data Items

Category Data Items

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