10.1371/journal.pone.0041359.t001 Qingping Xu Qingping Xu Gilles P. van Wezel Gilles P. van Wezel Hsiu-Ju Chiu Hsiu-Ju Chiu Lukasz Jaroszewski Lukasz Jaroszewski Heath E. Klock Heath E. Klock Mark W. Knuth Mark W. Knuth Mitchell D. Miller Mitchell D. Miller Scott A. Lesley Scott A. Lesley Adam Godzik Adam Godzik Marc-André Elsliger Marc-André Elsliger Ashley M. Deacon Ashley M. Deacon Ian A. Wilson Ian A. Wilson Data collection, phasing and refinement statistics (PDB ID 3pxp). Public Library of Science 2012 phasing refinement id 2012-07-26 00:57:22 Dataset https://plos.figshare.com/articles/dataset/_Data_collection_phasing_and_refinement_statistics_PDB_ID_3pxp_/273442 a<p>Highest resolution shell in parentheses.</p>b<p>B-values for protein, solvent, and ligand are listed in parentheses.</p><p>ESU  =  Estimated Standard Uncertainty in atomic coordinates.</p><p>R<sub>merge</sub> = Σ<sub>hkl</sub>Σ<sub>i</sub>|I<sub>i</sub>(hkl)-|/Σ<sub>hkl</sub>Σ<sub>i</sub>I<sub>i</sub>(hkl).</p><p>R<sub>meas</sub> (redundancy-independent R<sub>merge</sub>)  = Σ<sub>hkl</sub>[N<sub>hkl</sub>/(N<sub>hkl</sub>-1)]<sup>1/2</sup>Σ<sub>i</sub>|I<sub>i</sub>(hkl)-|/Σ<sub>hkl</sub>Σ<sub>i</sub>I<sub>i</sub>(hkl).</p><p>R<sub>pim</sub> (precision-indicating R<sub>merge</sub>) = Σ<sub>hkl</sub>[1/(N<sub>hkl</sub>-1)]<sup>1/2</sup>Σ<sub>i</sub>|I<sub>i</sub>(hkl)-|/Σ<sub>hkl</sub>Σ<sub>i</sub>I<sub>i</sub>(hkl).</p><p>R<sub>cryst</sub>  =  Σ<sub>hkl</sub>||F<sub>obs</sub>|-|F<sub>calc</sub>||/Σ<sub>hkl</sub>|F<sub>obs</sub>| where F<sub>calc</sub> and F<sub>obs</sub> are the calculated and observed structure factor amplitudes, respectively.</p><p>R<sub>free</sub>  =  as for R<sub>cryst</sub>, but for 5.0% of the total reflections chosen at random and omitted from refinement.</p>