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）。该数据采集自英国钻石光源（Diamond Light Source）i04-1光束线的XChem晶体片段筛选项目，样品为严重急性呼吸综合征冠状病毒2型（SARS-CoV-2）主蛋白酶与化合物Z111507846形成的复合物，该化合物的简化分子线性输入规范（Simplified Molecular-Input Line-Entry System, SMILES）为O=C(NCCC=1C=CN=CC1)NC2CCCCC2。已提交的该复合物结构已通过标准Diamond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开展重新分析工作。更多详情请参阅：https://www.diamond.ac.uk/covid-19/for-scientists/Main-protease-structure-and-XChem.html