Data Collection and Refinement Statistics.

<p>*Highest resolution shells in parentheses.</p>a<p><i>R</i>_sym(I) = ∑_hkl∑_i |I_i(<i>hkl</i>) – <<i>I</i>(<i>hkl</i>)>|/∑_hkl∑_i I_i(<i>hkl</i>) where <i>I</i>(<i>i</i>) is the intensity of the <i>i</i>th observation of the <i>hkl</i> reflection and <<i>I</i>(<i>hkl</i>)> is the mean intensity from multiple measurements of the <i>h</i>, <i>k</i>, <i>l</i> reflection.</p>b<p><i>R</i>_cryst(<i>F</i>) = ∑<i>_hkl</i>|<i>F</i>_obs(<i>hkl</i>)–<i>F</i>_calc(<i>hkl</i>)|/∑_hkl<i>F</i>_obs(<i>hkl</i>), where <i>F</i>_obs(<i>hkl</i>) and <i>F</i>_calc(<i>hkl</i>) are the observed and calculated structure factor amplitudes for the <i>h</i>, <i>k</i>, <i>l</i> reflection.</p>c<p><i>R</i>_free is <i>R</i>_cryst calculated for a randomly selected test set of reflections (5%) not included in the refinement.</p><p>Data Collection and Refinement Statistics.