Data-collection and refinement statistics.

Values in parentheses are for the outermost shell.
†Rmerge = ∑hkl ∑i |Ii(hkl)−<I(hkl)>|/∑hkl ∑i Ii(hkl), where Ii(hkl) is the ith observation of reflection hkl and <I(hkl)> is the weighted average intensity for all observations i of reflection hkl.
§Rcryst = ∑hkl ||Fobs|−|Fcalc||/∑hkl |Fobs|, where |Fobs| and |Fcalc| are the observed and calculated structure-factor amplitudes, respectively. Rfree was calculated with 5% of the reflections chosen at random and omitted from refinement.

括号内的数值对应最外层衍射壳层。
†Rmerge 定义为：$R_{ ext{merge}} = frac{sum_{hkl} sum_{i} |I_i(hkl) - langle I(hkl)
angle|}{sum_{hkl} sum_{i} I_i(hkl)}$，其中$I_i(hkl)$为衍射hkl的第i次观测强度，$langle I(hkl)
angle$为该衍射所有观测强度的加权平均强度。
§Rcryst 定义为：$R_{ ext{cryst}} = frac{sum_{hkl} left| |F_{ ext{obs}}| - |F_{ ext{calc}}|
ight|}{sum_{hkl} |F_{ ext{obs}}|}$，其中$|F_{ ext{obs}}|$与$|F_{ ext{calc}}|$分别为观测得到的结构因子振幅与计算得到的结构因子振幅。Rfree的计算选取5%的衍射数据进行随机取样，并将该部分数据从结构精修过程中排除。