XmlmmCIF equivalent: refine_ls_shell Data items in the REFINE_LS_SHELL category record details about the results of least-squares refinement, broken out by shells of resolution. XmlmmCIF equivalent: refine_ls_shell/R_factor_R_free Residual factor R for reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.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_ls_shell/R_factor_R_free_error The estimated error in _refine_ls_shell.R_factor_R_free. The method used to estimate the error is described in the item _refine.ls_R_factor_R_free_error_details. XmlmmCIF equivalent: refine_ls_shell/R_factor_R_work Residual factor R for reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.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_ls_shell/R_factor_all Residual factor R for reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.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_ls_shell/R_factor_obs Residual factor R for reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.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_ls_shell/number_reflns_R_free The number of reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.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_ls_shell/number_reflns_R_work The number of reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.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_ls_shell/number_reflns_all The number of reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low. XmlmmCIF equivalent: refine_ls_shell/number_reflns_obs The number of reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low and the observation criterion established by _reflns.observed_criterion. XmlmmCIF equivalent: refine_ls_shell/pdbx_total_number_of_bins_used Total number of bins used. XmlmmCIF equivalent: refine_ls_shell/percent_reflns_R_free The number of reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.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, expressed as a percentage of the number of geometrically observable reflection that satisfy the reflection limits. XmlmmCIF equivalent: refine_ls_shell/percent_reflns_obs The number of reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low and the observation criterion established by _reflns.observed_criterion, expressed as a percentage of the number of geometrically observable reflections that satisfy the resolution limits. XmlmmCIF equivalent: refine_ls_shell/redundancy_reflns_all The ratio of the total number of observations of the reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low to the number of crystallographically unique reflections that satisfy those same limits. XmlmmCIF equivalent: refine_ls_shell/redundancy_reflns_obs The ratio of the total number of observations of the reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low and the observation criterion established by _reflns.observed_criterion to the number of crystallographically unique reflections that satisfy those same limits. XmlmmCIF equivalent: refine_ls_shell/wR_factor_R_free Weighted residual factor wR for reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.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|w |Y~obs~ - Y~calc~|^2^| )^1/2^ wR = ( ------------------------------------------------------------- ) ( sum|w Y~obs~^2^| ) Y~obs~ = the observed amplitude specified by _refine.ls_structure_factor_coef Y~calc~ = the calculated amplitude specified by _refine.ls_structure_factor_coef w = the least squares weight sum is taken over the specified reflections XmlmmCIF equivalent: refine_ls_shell/wR_factor_R_work Weighted residual factor wR for reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.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|w |Y~obs~ - Y~calc~|^2^| )^1/2^ wR = (---------------------------- ---------------------------- ) ( sum|w Y~obs~^2^| ) Y~obs~ = the observed amplitude specified by _refine.ls_structure_factor_coef Y~calc~ = the calculated amplitude specified by _refine.ls_structure_factor_coef w = the least squares weight sum is taken over the specified reflections XmlmmCIF equivalent: refine_ls_shell/wR_factor_all Weighted residual factor wR for reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low. ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^ wR = ( --------------------------------------------------------------- ) ( sum|w Y~obs~^2^| ) Y~obs~ = the observed amplitude specified by _refine.ls_structure_factor_coef Y~calc~ = the calculated amplitude specified by _refine.ls_structure_factor_coef w = the least squares weight sum is taken over the specified reflections XmlmmCIF equivalent: refine_ls_shell/wR_factor_obs Weighted residual factor wR for reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low and the observation criterion established by _reflns.observed_criterion. ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^ wR = ( -------------------------------------------------------------- ) ( sum|w Y~obs~^2^| ) Y~obs~ = the observed amplitude specified by _refine.ls_structure_factor_coef Y~calc~ = the calculated amplitude specified by _refine.ls_structure_factor_coef w = the least squares weight sum is taken over the specified reflections XmlmmCIF equivalent: refine_ls_shell/d_res_low The lowest resolution for the interplanar spacing in the reflection data in this shell. This is the smallest d value. XmlmmCIF equivalent: refine_ls_shell/d_res_high The highest resolution for the interplanar spacing in the reflection data in this shell. This is the largest d value.