Exploring the differences in the structural characterisation of inhibitor binding between cryo- and room-temperature using multicrystal X-ray crystall

在基于结构的药物设计中使用的大多数抑制剂结合蛋白结构是使用在低温下收集的单晶的晶体学数据确定的。然而，常规获得足够大的单蛋白晶体以进行高分辨率数据收集仍然很困难。本项目旨在探讨多晶室温x射线晶体学是否适合应用于基于结构的药物设计，在室温下收集许多小晶体的x射线数据并合并成一个完整的数据集。在低温和室温下收集的数据中，化合物结合的差异和x射线引起的结合配体的辐射损伤的差异将被研究。

Most inhibitor-bound protein structures used in structure-based drug design are determined using crystallographic data from single crystals collected at cryogenic temperatures. However, it remains difficult to routinely obtain single protein crystals large enough for high resolution data collection. This project aims to investigate if multicrystal, room temperature X-ray crystallography, in which X-ray data from many small crystals is collected at room temperature and merged to a complete dataset, is suitable for application in structure-based drug design. Differences in compound binding and differences in X-ray induced radiation damage to bound ligands between data collected at cryogenic- and room-temperature will be investigated.