Xtrapol8 analysis of SARS-CoV-2 nsp10-ExoN (NSP1014-x0159)

A crystallographic fragment screen against the nsp10-nsp14 ExoN heterodimeric complex was performed at the FragMAX facility (MAX IV Laboratory). Crystals were soaked with compounds from the FragMAXlib library and about half of the crystals screened belonged to space group P21. A weakly bound fragment was initially identified with PanDDA (10.1038/ncomms15123) in dataset NSP1014-x0159 but the molecule was barely discernible in 2fofc electron density and fofc difference electron density maps. Complete PanDDA results are available at 10.5281/zenodo.11182318. Hence, NSP1014-x0159 was additionally analysed with Xtrapol8 (10.1038/s42003-022-03575-7). This repository contains a tar archive file of all files generated during Xtrapol8 analysis of dataset NSP1014-x0159. The repository also contains the reference datasets that were used for the calculation. The resulting structure was deposited into the PDB under accession code 9FWT.本研究于MAX IV实验室的FragMAX平台开展了针对nsp10-nsp14外切核酸酶(ExoN)异二聚体复合物的晶体学片段筛选实验。筛选所用晶体均采用FragMAXlib库中的化合物进行浸泡处理，其中约半数筛选晶体的空间群为P2₁。最初通过PanDDA工具（引用文献：10.1038/ncomms15123）在数据集NSP1014-x0159中鉴定出一个结合力较弱的片段，但该分子在2Fo-Fc电子密度图与Fo-Fc差值电子密度图中均几乎难以分辨。PanDDA分析的完整结果可通过链接10.5281/zenodo.11182318获取。因此，本研究额外采用Xtrapol8工具（引用文献：10.1038/s42003-022-03575-7）对数据集NSP1014-x0159进行了重新分析。本数据集仓库包含针对数据集NSP1014-x0159的Xtrapol8分析过程中生成的全部文件的tar归档包。该仓库同时收录了本次分析计算所用的参考数据集。本研究得到的最终结构已提交至蛋白质数据库(PDB)，登录号为9FWT。