Summary of X-ray data and model parameters.

aThe figures in brackets indicate the values for outer resolution shell.bRmerge = Σh Σl |Ihl−h>|/Σh Σl h>, where Il is the lth observation of reflection h and h> is the weighted average intensity for all observations l of reflection h.cThe R-factors Rcryst and Rfree are calculated as follows: R = Σ(| Fobs−Fcalc |)/Σ| Fobs |×100, where Fobs and Fcalc are the observed and calculated structure factor amplitudes, respectively.dEstimate of the overall coordinate errors calculated in REFMAC5[60].eAs calculated using MOLPROBITY[67].fFrom TLSANL[68] output.

a. 括号内的数值对应外分辨率壳层的相关值。b. 合并R因子（Rmerge）的计算公式为：Rmerge = ΣₕΣₗ |Iₕₗ − ⟨Iₕ⟩| / ΣₕΣₗ ⟨Iₕ⟩，其中Iₕₗ为衍射峰h的第l次观测强度，⟨Iₕ⟩为衍射峰h所有观测值的加权平均强度。c. R因子（Rcryst与Rfree）的计算方式如下：R = Σ(|Fobs − Fcalc|)/Σ|Fobs| × 100，其中Fobs与Fcalc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。d. 整体坐标误差的估算值，通过REFMAC5[60]程序计算得到。e. 采用MOLPROBITY[67]软件计算所得。f. 数据源自TLSANL[68]的输出结果。