Statistics of data collection and refinement

aRsym = ∑h∑i |Ii(h)−<I(h)>|/∑h∑i Ii(h), where I is the observed intensity and <I> is the average intensity of multiple observations of symmetry-related reflections. bRrim = ∑h [N/(N−1)]1/2 ∑i |Ii(h)−<I(h)>|/∑h∑i Ii(h), where I is the observed intensity and <I> is the average intensity of multiple observations of symmetry-related reflections. cRpim = ∑h [1/(N−1)]1/2 ∑i |Ii(h)−<I(h)>|/∑h∑i Ii(h), where I is the observed intensity and <I> is the average intensity of multiple observations of symmetry-related reflections. dRfactor = Σ||Fo|−|Fc||/Σ |Fo| where |Fo| and |Fc| are observed and calculated structure factor amplitudes, respectively. eRfree is the cross-validation Rfactor computed for a randomly chosen subset of 5% of the total number of reflections, which were not used during refinement. fDiffraction-data precision indicator *Values in parenthesis correspond to the outermost shell.