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.