Raw diffraction data for structure of SARS-CoV-2 main protease with Z111507846 (ID: mpro-x0540 / PDB: 5REH)

Raw diffraction data for mpro-x0540 / PDB ID 5REH (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5REH) - SARS-CoV-2 main protease in complex with Z111507846 (SMILES:O=C(NCCC=1C=CN=CC1)NC2CCCCC2) collected as part of an XChem crystallographic fragment screening campaign on beamline i04-1 at Diamond Light Source. The deposited structure was automatically processed with standard Diamond tools and PanDDA, however the raw data are being made available to allow reanalysis by any interested party. For more details see: https://www.diamond.ac.uk/covid-19/for-scientists/Main-protease-structure-and-XChem.html本数据集为mpro-x0540的原始衍射数据，对应蛋白质数据库（Protein Data Bank，PDB）编号5REH（详见：https://www.ebi.ac.uk/pdbe/entry/pdb/5REH）。该数据为严重急性呼吸综合征冠状病毒2型（SARS-CoV-2）主蛋白酶与配体Z111507846形成复合物的衍射数据，其SMILES表达式为O=C(NCCC=1C=CN=CC1)NC2CCCCC2，采集自钻石光源（Diamond Light Source）i04-1光束线开展的XChem晶体学片段筛选项目。已提交的复合物结构已通过钻石光源标准工具与PanDDA完成自动处理，但本次公开原始衍射数据以供所有感兴趣的研究人员进行重新分析。更多详情请见：https://www.diamond.ac.uk/covid-19/for-scientists/Main-protease-structure-and-XChem.html