XmlmmCIF equivalent: reflns_shell Data items in the REFLNS_SHELL category record details about the reflection data used to determine the ATOM_SITE data items, as broken down by shells of resolution. XmlmmCIF equivalent: reflns_shell/Rmerge_F_all Residual factor Rmerge for all reflections that satisfy the resolution limits established by _reflns_shell.d_res_high and _reflns_shell.d_res_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_shell/Rmerge_F_obs Residual factor Rmerge for reflections that satisfy the resolution limits established by _reflns_shell.d_res_high and _reflns_shell.d_res_low and the observation criterion 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_shell/Rmerge_I_all The value of Rmerge(I) for all reflections in a given shell. sum~i~(sum~j~|I~j~ - [I]|) Rmerge(I) = ------------------------------------------------------------- sum~i~(sum~j~[I]) I~j~ = the intensity of the jth observation of reflection i [I] = the mean of the intensities 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_shell/Rmerge_I_obs The value of Rmerge(I) for reflections classified as "observed" (see _reflns.observed_criterion) in a given shell. sum~i~(sum~j~|I~j~ - [I]|) Rmerge(I) = ------------------------------------------------------------------- sum~i~(sum~j~[I]) I~j~ = the intensity of the jth observation of reflection i [I] = the mean of the intensities 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_shell/meanI_over_sigI_all The ratio of the mean of the intensities of all reflections in this shell to the mean of the standard uncertainties of the intensities of all reflections in the resolution shell. XmlmmCIF equivalent: reflns_shell/meanI_over_sigI_obs The ratio of the mean of the intensities of the reflections classified as "observed" (see _reflns.observed_criterion) in this shell to the mean of the standard uncertainties of the intensities of the "observed" reflections in the resolution shell. XmlmmCIF equivalent: reflns_shell/number_measured_all The total number of reflections measured for this resolution shell. XmlmmCIF equivalent: reflns_shell/number_measured_obs The number of reflections classified as "observed" (see _reflns.observed_criterion) measured for this resolution shell. XmlmmCIF equivalent: reflns_shell/number_possible The number of unique reflections it is possible to measure in this reflection shell. XmlmmCIF equivalent: reflns_shell/number_unique_all The total number of measured reflections which are symmetrically unique after merging for this resolution shell. XmlmmCIF equivalent: reflns_shell/number_unique_obs The total number of measured reflections classified as "observed" (see _reflns.observed_criterion) which are symmetrically unique after merging for this resolution shell. XmlmmCIF equivalent: reflns_shell/pdbx_Rsym_value R sym value in percent. XmlmmCIF equivalent: reflns_shell/pdbx_chi_squared Chi-squared statistic for this resolution shell. XmlmmCIF equivalent: reflns_shell/pdbx_redundancy Redundancy for the current shell. XmlmmCIF equivalent: reflns_shell/percent_possible_all The percentage of geometrically possible reflections represented by all reflections measured for this resolution shell. XmlmmCIF equivalent: reflns_shell/percent_possible_obs The percentage of geometrically possible reflections represented by reflections classified as "observed" (see _reflns.observed_criterion) measured for this resolution shell. XmlmmCIF equivalent: reflns_shell/d_res_high The highest resolution in angstroms for the interplanar spacing in the reflections in this shell. This is the smallest d value. XmlmmCIF equivalent: reflns_shell/d_res_low The lowest resolution in angstroms for the interplanar spacing in the reflections in this shell. This is the largest d value.