Data collection and refinement statistics.

a<p>Number in parentheses indicate the outer-resolution shell.</p>b<p><i>R</i>_merge = ∑<i>_hkl</i> ∑<i>_i</i> |<i>I_i</i> (<i>hkl</i>) - 〈<i>I</i> (<i>hkl</i>) 〉|/∑<i>_hkl</i> ∑<i>_i I_i</i> (<i>hkl</i>), where <i>I_i</i>(<i>hkl</i>) is the <i>i</i>th observation of reflection <i>hkl</i> and 〈<i>I</i> (<i>hkl</i>) 〉 is the weighted average intensity for all observations <i>i</i> of reflection hkl.</p>c<p><i>R</i>_cryst = Σ_hkl = ∑_hkl|<i>F</i>_obs − <i>F</i>_calc|/Σ_hkl |<i>F</i>_obs|.</p>d<p><i>R</i>_free is the same as <i>R</i>_cryst except for 5% of the data excluded from the refinement.</p>e<p>Sum of the TLS and Residual B-factor contributions.