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>