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Category pdbx_refine

Category Description

              Data items in the PDBX_REFINE category record details about 
               additional structure refinement parameters which are needed 
               to complete legacy REMARK 3 refinement templates in PDB 
               format files.

Category Examples

Example 1:

    Example 1 - PDB placeholders for refinement program SHELX

    _pdbx_refine.entry_id                                 ABC001
    _pdbx_refine.pdbx_refine_id                           'x-ray'
    _pdbx_refine.R_factor_all_4sig_cutoff                  0.174
    _pdbx_refine.R_factor_obs_4sig_cutoff                  0.169
    _pdbx_refine.number_reflns_obs_4sig_cutoff              1263
    _pdbx_refine.free_R_factor_4sig_cutoff                 0.216
    _pdbx_refine.free_R_val_test_set_ct_4sig_cutoff          164
    _pdbx_refine.free_R_val_test_set_size_perc_4sig_cutoff  1.29

Key Category Items

Items in Category pdbx_refine

Item Name	Mandatory Code
_pdbx_refine.entry_id	yes
_pdbx_refine.free_R_error_no_cutoff	no
_pdbx_refine.free_R_factor_4sig_cutoff	no
_pdbx_refine.free_R_factor_no_cutoff	no
_pdbx_refine.free_R_val_4sig_cutoff	no
_pdbx_refine.free_R_val_test_set_ct_4sig_cutoff	no
_pdbx_refine.free_R_val_test_set_ct_no_cutoff	no
_pdbx_refine.free_R_val_test_set_size_perc_4sig_cutoff	no
_pdbx_refine.free_R_val_test_set_size_perc_no_cutoff	no
_pdbx_refine.number_reflns_obs_4sig_cutoff	no
_pdbx_refine.number_reflns_obs_no_cutoff	no
_pdbx_refine.pdbx_refine_id	yes
_pdbx_refine.R_factor_all_4sig_cutoff	no
_pdbx_refine.R_factor_all_no_cutoff	no
_pdbx_refine.R_factor_obs_4sig_cutoff	no
_pdbx_refine.R_factor_obs_no_cutoff	no


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