Abstract

a<p>Values in parentheses are for the highest-resolution shells.</p>b<p>R<sub>merge</sub> = ∑(I−<i>)/∑I, where I is the observed intensity and <i> is the statistically weighted average intensity of multiple symmetry related observation.</i></i></p><i><i>c<p>R<sub>factor</sub>: R = ∑||F<sub>calc</sub>|−|F<sub>obs</sub>|/∑|F<sub>obs</sub>|, where F<sub>calc</sub> and F<sub>obs</sub> are the calculated and observed structure factors, respectively. R<sub>free</sub> is calculated the same as R<sub>factor</sub> but from a test set containing 5% of data excluded from the refinement calculation.</p>d<p>rmsd, root-mean-square deviation from ideal geometry.</p></i></i

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