PanDDA files from a ligand screen against the NSP3 macrodomain of SARS-CoV-2 - ligands from linking with FRESCO

This deposition contains the X-ray diffraction data used to run PanDDA in the ligand screen against the NSP3 macrodomain of SARS-CoV-2 described in McCorkindale et al. 2022 (https://doi.org/10.1101/2022.11.21.517375). mac1_pandda.zip contains the structure factor intensities, PanDDA input/ouput and refined models/maps. A description of the files can be found in the README file. mac1_ligand-bound_states.zip contains the ligand-bound states extracted from the multi-state PDB files.本提交数据集包含用于针对SARS-CoV-2的NSP3宏结构域（macrodomain）开展配体筛选并运行PanDDA分析所需的X射线衍射（X-ray diffraction）数据，相关研究详情参见McCorkindale等人2022年的成果（https://doi.org/10.1101/2022.11.21.517375）。mac1_pandda.zip 中包含结构因子强度数据、PanDDA的输入/输出文件以及精修后的结构模型与电子密度图。各文件的详细说明可参见README文件。mac1_ligand-bound_states.zip 中包含从多状态PDB（Protein Data Bank）文件中提取的配体结合态结构。