Crystallographic Information Framework

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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


International Tables for Crystallography

Volume G: Definition and exchange of crystallographic data

First online edition (2006)

Edited by S. R. Hall and B. McMahon

An essential guide and reference to CIF for programmers, data managers handling crystal-structure information and practising crystallographers.