Data Category refine

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General

Category name: refine_hist
Required in PDB entries: no
Category group membership: refine_group
Used in current PDB entries: Yes, in about 84.9 % of entries

Category Relationship Diagrams

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Category Description

               Data items in the REFINE_HIST category record details about the
               steps during the refinement of the structure.
               These data items are not meant to be as thorough a description
               of the refinement as is provided for the final model in other
               categories; rather, these data items provide a mechanism for
               sketching out the progress of the refinement, supported by a
               small set of representative statistics.

Category Example

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    _refine_hist.cycle_id                C134
    _refine_hist.d_res_high              1.85
    _refine_hist.d_res_low               20.0
    _refine_hist.number_atoms_solvent     217
    _refine_hist.number_atoms_total       808
    _refine_hist.number_reflns_all       6174
    _refine_hist.number_reflns_obs       4886
    _refine_hist.number_reflns_R_free     476
    _refine_hist.number_reflns_R_work    4410
    _refine_hist.R_factor_all            .265
    _refine_hist.R_factor_obs            .195
    _refine_hist.R_factor_R_free         .274
    _refine_hist.R_factor_R_work         .160
    _refine_hist.details
    ; Add majority of solvent molecules. B factors refined by
      group. Continued to remove misplaced water molecules.
    ;

Key Data Items

_refine_hist.cycle_id

Data Category refine_hist

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Category Relationship Diagrams

Category Description

Category Example

Key Data Items

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