Data collection, phasing, and refinement statistics.

a<p>Parenthesis indicate outer-shell statistics.</p>b<p><i>R</i>_sym = ∑<i>hkl</i>∑<i>i</i>|<i>Ihkl,i</i>−<<i>Ihkl</i>>|/∑<i>hk∑i Ihkl,i Ihkl,i</i> is the scaled intensity of the ith measurement of reflection <i>h</i>, <i>k</i>, <i>l</i>,.</p><p><<i>Ihkl</i>> is the average intensity for reflection <i>I</i>, and <i>N</i> is the number of observations of <i>I</i>.</p>c<p><i>R</i>_cryst = ∑<i>hkl</i>|<i>F_o</i>−<i>F_c</i>|/∑<i>hkl</i>|<i>F_o</i>|, where <i>F_o</i> and <i>F_c</i> are the observed and calculated structure factors.</p>d<p><i>R</i>_free was calculated as for <i>R</i>cryst, but using 5% of data, randomly chosen and excluded from refinement.</p><p>Data collection, phasing, and refinement statistics.