XmlmmCIF equivalent: reflns Data items in the REFLNS category record details about the reflection data used to determine the ATOM_SITE data items. The REFLN data items refer to individual reflections and must be included in looped lists. The REFLNS data items specify the parameters that apply to all reflections. The REFLNS data items are not looped. XmlmmCIF equivalent: reflns/B_iso_Wilson_estimate The value of the overall isotropic temperature factor estimated from the slope of the Wilson plot. XmlmmCIF equivalent: reflns/R_free_details A description of the method by which a subset of reflections was selected for exclusion from refinement so as to be used in the calculation of a "free" R factor. XmlmmCIF equivalent: reflns/Rmerge_F_all Residual factor Rmerge for all reflections that satisfy the resolution limits established by _reflns.d_resolution_high and _reflns.d_resolution_low. sum~i~(sum~j~|F~j~ - [F]|) Rmerge(F) = -------------------------------------------------------- sum~i~(sum~j~[F]) F~j~ = the amplitude of the jth observation of reflection i [F] = the mean of the amplitudes of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection XmlmmCIF equivalent: reflns/Rmerge_F_obs Residual factor Rmerge for reflections that satisfy the resolution limits established by _reflns.d_resolution_high and _reflns.d_resolution_low and the observation limit established by _reflns.observed_criterion. sum~i~(sum~j~|F~j~ - [F]|) Rmerge(F) = ------------------------------------------------------- sum~i~(sum~j~[F]) F~j~ = the amplitude of the jth observation of reflection i [F] = the mean of the amplitudes of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection XmlmmCIF equivalent: reflns/d_resolution_high The highest resolution for the interplanar spacings in the reflection data. This is the smallest d value. XmlmmCIF equivalent: reflns/d_resolution_low The lowest resolution for the interplanar spacings in the reflection data. This is the largest d value. XmlmmCIF equivalent: reflns/data_reduction_details A description of special aspects of the data reduction procedures. XmlmmCIF equivalent: reflns/data_reduction_method The method used in reducing the data. Note that this is not the computer program used, which is described in the SOFTWARE category, but that the method itself. This data item should be used to describe significant methodological options used within the data reduction programs. XmlmmCIF equivalent: reflns/details A description of reflection data not covered by the other data names. It should include details of the Friedel pairs. XmlmmCIF equivalent: reflns/limit_h_max Maximum value of Miller index h for the reflection data. This need not have the same value as _diffrn_reflns.limit_h_max. XmlmmCIF equivalent: reflns/limit_h_min Minimum value of Miller index h for the reflection data. This need not have the same value as _diffrn_reflns.limit_h_min. XmlmmCIF equivalent: reflns/limit_k_max Maximum value of Miller index k for the reflection data. This need not have the same value as _diffrn_reflns.limit_k_max. XmlmmCIF equivalent: reflns/limit_k_min Minimum value of Miller index k for the reflection data. This need not have the same value as _diffrn_reflns.limit_k_min. XmlmmCIF equivalent: reflns/limit_l_max Maximum value of Miller index l for the reflection data. This need not have the same value as _diffrn_reflns.limit_l_max. XmlmmCIF equivalent: reflns/limit_l_min Minimum value of Miller index l for the reflection data. This need not have the same value as _diffrn_reflns.limit_l_min. XmlmmCIF equivalent: reflns/number_all The total number of reflections in the REFLN list (not the DIFFRN_REFLN list). This number may contain Friedel equivalent reflections according to the nature of the structure and the procedures used. The item _reflns.details describes the reflection data. XmlmmCIF equivalent: reflns/number_obs The number of reflections in the REFLN list (not the DIFFRN_REFLN list) classified as observed (see _reflns.observed_criterion). This number may contain Friedel equivalent reflections according to the nature of the structure and the procedures used. XmlmmCIF equivalent: reflns/observed_criterion The criterion used to classify a reflection as "observed". This criterion is usually expressed in terms of a sigma(I) or sigma(F) threshold. XmlmmCIF equivalent: reflns/observed_criterion_F_max The criterion used to classify a reflection as "observed", expressed as a upper limit in the value of F. XmlmmCIF equivalent: reflns/observed_criterion_F_min The criterion used to classify a reflection as "observed", expressed as a lower limit in the value of F. XmlmmCIF equivalent: reflns/observed_criterion_I_max The criterion used to classify a reflection as "observed", expressed as a upper limit in the value of I. XmlmmCIF equivalent: reflns/observed_criterion_I_min The criterion used to classify a reflection as "observed", expressed as a lower limit in the value of I. XmlmmCIF equivalent: reflns/observed_criterion_sigma_F The criterion used to classify a reflection as "observed", expressed as a multiple of the value of sigma(F). XmlmmCIF equivalent: reflns/observed_criterion_sigma_I The criterion used to classify a reflection as "observed", expressed as a multiple of the value of sigma(I). XmlmmCIF equivalent: reflns/pdbx_Rmerge_I_obs XmlmmCIF equivalent: reflns/pdbx_Rsym_value R Sym value in percent. XmlmmCIF equivalent: reflns/pdbx_chi_squared Overall Chi-squared statistic. XmlmmCIF equivalent: reflns/pdbx_d_res_high_opt The highest optical resolution for this reflection data set as determined by computational method _reflns.pdbx_d_res_opt_method. XmlmmCIF equivalent: reflns/pdbx_d_res_low_opt The lowest optical resolution for this reflection data set as determined by computational method _reflns.pdbx_d_res_opt_method. XmlmmCIF equivalent: reflns/pdbx_d_res_opt_method The computational method used to determine the optical resolution limits _reflns.pdbx_d_res_high_opt and _reflns.pdbx_d_res_low_opt. XmlmmCIF equivalent: reflns/pdbx_netI_over_av_sigmaI Overall. Less than: I/sigma(I) :Greater than XmlmmCIF equivalent: reflns/pdbx_redundancy Overall redundancy. XmlmmCIF equivalent: reflns/pdbx_scaling_rejects Number of reflections rejected in scaling operations. XmlmmCIF equivalent: reflns/percent_possible_obs The percentage of geometrically possible reflections represented by reflections that satisfy the resolution limits established by _reflns.d_resolution_high and _reflns.d_resolution_low and the observation limit established by _reflns.observed_criterion. XmlmmCIF equivalent: reflns/entry_id This data item is a pointer to _entry.id in the ENTRY category.