X-ray structure data processing and refinement statistics.

*Rmerge = ΣhΣi |Ii(h)−<I(h)>|/ΣhΣiIi (h),
#Rpim = Σh [1/(N-1)]1/2 Σi |Ii(h)−<I(h)>|/ΣhΣiIi (h).
Values in parentheses refer to the outer resolution shell (1.74-1.65Å).
Where I is the observed intensity, <I> is the average intensity of multiple observations from symmetry-related reflections, and N is redundancy.
Rvalue = _jjFoj _ jFcjj/_jFoj, where Fo and Fc are the observed and calculated structure factors. For Rfree the sum is done on the test set reflections (5% of total reflections), for Rwork on the remaining reflections.

*合并残留因子（Rmerge）= Σ_hΣ_i |I_i(h) − ⟨I(h)⟩| / Σ_hΣ_i I_i(h)，
#合理强度残留因子（Rpim）= Σ_h [1/(N−1)]^(1/2) Σ_i |I_i(h) − ⟨I(h)⟩| / Σ_hΣ_i I_i(h)。
括号内数值对应最高分辨率壳层（1.74-1.65Å）。
其中，I为观测衍射强度，⟨I⟩为对称等效衍射多次观测的平均强度，N为衍射冗余度。
R值（Rvalue）= Σ|F_o| − |F_c| / Σ|F_o|，其中F_o与F_c分别为观测结构因子与计算结构因子。自由R值（Rfree）的求和基于测试集衍射点（占总衍射点的5%），工作R值（Rwork）的求和则基于剩余衍射点。