Data collection, phasing and refinement statistics (PDB ID 3pxp).
Qingping Xu
Gilles P. van Wezel
Hsiu-Ju Chiu
Lukasz Jaroszewski
Heath E. Klock
Mark W. Knuth
Mitchell D. Miller
Scott A. Lesley
Adam Godzik
Marc-André Elsliger
Ashley M. Deacon
Ian A. Wilson
10.1371/journal.pone.0041359.t001
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>
2012-07-26 00:57:22
phasing
refinement
id