Liu Zhi Jie, Chen Lirong, Wu Dong, Ding Wei, Zhang Hua, Zhou Weihong, Fu Zheng Qing, Wang Bi Cheng
National Laboratory of Biomacromolecules, Institute of Biophysics, Chinese Academy of Sciences, Beijing 100101, People's Republic of China.
Acta Crystallogr A. 2011 Nov;67(Pt 6):544-9. doi: 10.1107/S0108767311037469. Epub 2011 Oct 18.
A multi-dataset (MDS) data-collection strategy is proposed and analyzed for macromolecular crystal diffraction data acquisition. The theoretical analysis indicated that the MDS strategy can reduce the standard deviation (background noise) of diffraction data compared with the commonly used single-dataset strategy for a fixed X-ray dose. In order to validate the hypothesis experimentally, a data-quality evaluation process, termed a readiness test of the X-ray data-collection system, was developed. The anomalous signals of sulfur atoms in zinc-free insulin crystals were used as the probe to differentiate the quality of data collected using different data-collection strategies. The data-collection results using home-laboratory-based rotating-anode X-ray and synchrotron X-ray systems indicate that the diffraction data collected with the MDS strategy contain more accurate anomalous signals from sulfur atoms than the data collected with a regular data-collection strategy. In addition, the MDS strategy offered more advantages with respect to radiation-damage-sensitive crystals and better usage of rotating-anode as well as synchrotron X-rays.
本文提出并分析了一种用于大分子晶体衍射数据采集的多数据集（MDS）数据收集策略。理论分析表明，在固定X射线剂量下，与常用的单数据集策略相比，MDS策略可以降低衍射数据的标准偏差（背景噪声）。为了通过实验验证这一假设，开发了一种数据质量评估过程，称为X射线数据收集系统的就绪测试。使用无锌胰岛素晶体中硫原子的反常信号作为探针，以区分使用不同数据收集策略收集的数据质量。使用基于家庭实验室的旋转阳极X射线和同步加速器X射线系统进行的数据收集结果表明，与采用常规数据收集策略收集的数据相比，采用MDS策略收集的衍射数据包含来自硫原子的更准确的反常信号。此外，MDS策略在对辐射损伤敏感的晶体方面具有更多优势，并且能更好地利用旋转阳极以及同步加速器X射线。
