Two Test Sets of PDB Entries and Full Molecular Replacement Results with AF-Guided MR

The attached files are compressed archive containing two sets of PDB entries, employed for benchmarking the AF-guided MR workflow, which is specifically tailored for molecular replacement in complex cases. These two archives include full and raw results for each entry featured in the article "AlphaFold-guided molecular replacement for solving challenging crystal structures", which correspond to Supplemental Tables 2 and 3. These datasets, ending in .xz, were compressed using xz-utils on an Ubuntu system and can be decompressed e.g. with the command 'tar -xvf set1.xz'. Each entry folder contains log files that document the complete workflow events. This is the updated version #2 which succeeds the version #1 (10.5281/zenodo.11111098), because the protocol in 'https://github.com/ww2283/AF-guided-MR' uses an updated selection criterion for intermediate decision making.所附文件为压缩归档包，内含两组蛋白质数据库（Protein Data Bank，PDB）条目，用于为针对复杂场景定制的AlphaFold引导的分子替换（AF-guided MR）工作流提供基准测试支持。这两个归档包分别对应论文《用于解析复杂晶体结构的AlphaFold引导分子替换》中提及的每个条目的完整结果与原始结果，即补充表2与补充表3。本数据集均以.xz为后缀，通过Ubuntu系统下的xz-utils工具压缩，可使用如`tar -xvf set1.xz`的命令进行解压。每个条目的文件夹内均包含记录完整工作流运行全过程的日志文件。本数据集为更新后的第2版，其前身为第1版（DOI: 10.5281/zenodo.11111098），因`https://github.com/ww2283/AF-guided-MR`中所采用的计算协议已更新了中间决策环节的筛选标准。