Data collection and crystallographic refinement statistics for mutant P2O structures with fluorinated galactoses.
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Abstract
1<p>The outer shell statistics of the reflections are given in parentheses. Shells were selected as defined in XDS <a href="http://www.plosone.org/article/info:doi/10.1371/journal.pone.0086736#pone.0086736-Kabsch1" target="_blank">[36]</a> by the user.</p>2<p>R<sub>sym</sub> = [Σ<sub>hkl</sub> Σ<sub>i</sub> |I–<i>|/Σ<sub>hkl</sub> Σ<sub>i</sub> |I| ]×100%.</i></p><i>3<p>CC(1/2) = Percentage of correlation between intensities from random half-datasets. Values given represent correlations significant at the 0.1% level <a href="http://www.plosone.org/article/info:doi/10.1371/journal.pone.0086736#pone.0086736-Karplus1" target="_blank">[44]</a>.</p>4<p>R<sub>factor</sub> = Σ<sub>hkl</sub> | |F<sub>o</sub>|–|F<sub>c</sub>| |/Σ<sub>hkl</sub> |F<sub>o</sub>|.</p>5<p>We note that the R and R<sub>free</sub> values are suspiciously high a 1.9-Å resolution model with electron density of good quality. Data sanity tests excluded twinning, pseudotranslation, and misindexing as possible reasons. However, the data suffer from poor completeness in the low-resolution region and contain several ice rings, which may account for the problems encountered during refinement.</p>6<p>As determined by MolProbity <a href="http://www.plosone.org/article/info:doi/10.1371/journal.pone.0086736#pone.0086736-Lovell1" target="_blank">[45]</a>.</p></i