Category refine_hist
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Category Description
Data items in the REFINE_HIST category record details about the
various steps along the way in 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 Examples
Example 1:
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 fo solvent molecules. B factors refined by group.
Continued to remove misplaced water molecules.
;
Key Category Items
Items in Category refine_hist
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This HTML dictionary was created using the
CIFLIB C Language Application Program Interface
at the
Nucleic Acid Database Project
Rutgers University, Department of Chemistry
New Brunswick, New Jersey
ndbadmin@ndbserver.rutgers.edu