Macromolecular dictionary (mmCIF) version 2.0.09
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. ;
Mandatory category: no