Bohn Markus Frederik, Schiffer Celia A
Biochemistry and Molecular Pharmacology, University of Massachusetts Medical School, 364 Plantation Street, Worcester, MA 01605, USA.
Acta Crystallogr D Biol Crystallogr. 2015 May;71(Pt 5):1059-67. doi: 10.1107/S139900471500303X. Epub 2015 Apr 24.
High-throughput crystallographic approaches require integrated software solutions to minimize the need for manual effort. REdiii is a system that allows fully automated crystallographic structure solution by integrating existing crystallographic software into an adaptive and partly autonomous workflow engine. The program can be initiated after collecting the first frame of diffraction data and is able to perform processing, molecular-replacement phasing, chain tracing, ligand fitting and refinement without further user intervention. Preset values for each software component allow efficient progress with high-quality data and known parameters. The adaptive workflow engine can determine whether some parameters require modifications and choose alternative software strategies in case the preconfigured solution is inadequate. This integrated pipeline is targeted at providing a comprehensive and efficient approach to screening for ligand-bound co-crystal structures while minimizing repetitiveness and allowing a high-throughput scientific discovery process.
高通量晶体学方法需要集成软件解决方案，以尽量减少人工操作。REdiii是一个系统，它通过将现有的晶体学软件集成到一个自适应且部分自主的工作流程引擎中，实现完全自动化的晶体结构解析。该程序可在收集到第一帧衍射数据后启动，无需用户进一步干预即可进行处理、分子置换定相、链追踪、配体拟合和精修。每个软件组件的预设值有助于利用高质量数据和已知参数高效推进。自适应工作流程引擎可以确定某些参数是否需要修改，并在预配置的解决方案不适用时选择替代软件策略。这种集成流程旨在提供一种全面而高效的方法来筛选配体结合的共晶体结构，同时尽量减少重复性工作，并实现高通量的科学发现过程。
