Index

Macromolecular dictionary (mmCIF) version 2.0.09

Category REFINE_HIST

Name:
'refine_hist'

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.

Example:

Example 1 - based on laboratory records for the collagen-like peptide [(POG)4 EKG (POG)5]3.
 
    _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.
    ;



Category groups:
    inclusive_group
    refine_group
Category key:
    _refine_hist.cycle_id

Mandatory category: no