XmlmmCIF equivalent: refine_hist 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. XmlmmCIF equivalent: refine_hist/R_factor_R_free Residual factor R for reflections that satisfy the resolution limits established by _refine_hist.d_res_high and _refine_hist.d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the test (i.e., excluded from refinement) reflections when refinement included calculation of a "free" R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details. sum|F~obs~ - F~calc~| R = ------------------------------------------------ sum|F~obs~| F~obs~ = the observed structure factor amplitudes F~calc~ = the calculated structure factor amplitudes sum is taken over the specified reflections XmlmmCIF equivalent: refine_hist/R_factor_R_work Residual factor R for reflections that satisfy the resolution limits established by _refine_hist.d_res_high and _refine_hist.d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the working (i.e., included in refinement) reflections when refinement included calculation of a "free" R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details. sum|F~obs~ - F~calc~| R = -------------------------------------------------------- sum|F~obs~| F~obs~ = the observed structure factor amplitudes F~calc~ = the calculated structure factor amplitudes sum is taken over the specified reflections XmlmmCIF equivalent: refine_hist/R_factor_all Residual factor R for reflections that satisfy the resolution limits established by _refine_hist.d_res_high and _refine_hist.d_res_low. sum|F~obs~ - F~calc~| R = -------------------------------------------------------- sum|F~obs~| F~obs~ = the observed structure factor amplitudes F~calc~ = the calculated structure factor amplitudes sum is taken over the specified reflections XmlmmCIF equivalent: refine_hist/R_factor_obs Residual factor R for reflections that satisfy the resolution limits established by _refine_hist.d_res_high and _refine_hist.d_res_low and the observation criterion established by _reflns.observed_criterion. sum|F~obs~ - F~calc~| R = --------------------------------------------------------------- sum|F~obs~| F~obs~ = the observed structure factor amplitudes F~calc~ = the calculated structure factor amplitudes sum is taken over the specified reflections XmlmmCIF equivalent: refine_hist/d_res_high The highest resolution for the interplanar spacing in the reflection data for this cycle of refinement. XmlmmCIF equivalent: refine_hist/d_res_low The lowest resolution for the interplanar spacing in the reflection data for this cycle of refinement. XmlmmCIF equivalent: refine_hist/details Description of special aspects of this cycle of the refinement process. XmlmmCIF equivalent: refine_hist/number_atoms_solvent The number of solvent atoms that were included in the model at this cycle of the refinement. XmlmmCIF equivalent: refine_hist/number_atoms_total The total number of atoms that were included in the model at this cycle of the refinement. XmlmmCIF equivalent: refine_hist/number_reflns_R_free The number of reflections that satisfy the resolution limits established by _refine_hist.d_res_high and _refine_hist.d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the test (i.e., excluded from refinement) reflections when refinement included calculation of a "free" R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details. XmlmmCIF equivalent: refine_hist/number_reflns_R_work The number of reflections that satisfy the resolution limits established by _refine_hist.d_res_high and _refine_hist.d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the working (i.e., included in refinement) reflections when refinement included calculation of a "free" R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details. XmlmmCIF equivalent: refine_hist/number_reflns_all The number of reflections that satisfy the resolution limits established by _refine_hist.d_res_high and _refine_hist.d_res_low. XmlmmCIF equivalent: refine_hist/number_reflns_obs The number of reflections that satisfy the resolution limits established by _refine_hist.d_res_high and _refine_hist.d_res_low and the observation criterion established by _reflns.observed_criterion. XmlmmCIF equivalent: refine_hist/pdbx_number_atoms_carb Number of carbohydrate atoms included in refinement XmlmmCIF equivalent: refine_hist/pdbx_number_atoms_ligand Number of ligand atoms included in refinement XmlmmCIF equivalent: refine_hist/pdbx_number_atoms_lipid Number of lipid atoms included in refinement XmlmmCIF equivalent: refine_hist/pdbx_number_atoms_nucleic_acid Number of nucleic atoms included in refinement XmlmmCIF equivalent: refine_hist/pdbx_number_atoms_protein Number of protein atoms included in refinement XmlmmCIF equivalent: refine_hist/pdbx_pseudo_atom_details Details of pseduo atoms used to model unexplained density XmlmmCIF equivalent: refine_hist/cycle_id The value of refine_hist.cycle_id must uniquely identify a record in the REFINE_HIST list. Note that this item need not be a number; it can be any unique identifier.