Automated data collection and real-time data analysis suite for serial synchrotron crystallography

作     者：Basu, Shibom Kaminski, Jakub W. Panepucci, Ezequiel Huang, Chia-Ying Warshamanage, Rangana Wang, Meitian Wojdyla, Justyna Aleksandra 

作者机构：Paul Scherrer Inst Swiss Light Source CH-5232 Villigen Switzerland EMBL Grenoble 71 Ave MartyrsCS 90181 F-38042 Grenoble France Cambridge Biomed Campus MRC Lab Mol Biol Francis Crick Ave Cambridge CB2 0QH England 

出 版 物：《JOURNAL OF SYNCHROTRON RADIATION》 (同步加速器辐射杂志)

年 卷 期：2019年第26卷第1期

页      面：244-252页

核心收录：

学科分类：07[理学] 0804[工学-仪器科学与技术] 070203[理学-原子与分子物理] 0702[理学-物理学] 

基　　金：Horizon 2020 Framework Programme  H2020  (701647) 

主　　题：serial synchrotron crystallography protein crystallography online data analysis data merging data acquisition 

摘      要：At the Swiss Light Source macromolecular crystallography (MX) beamlines the collection of serial synchrotron crystallography (SSX) diffraction data is facilitated by the recent DA+ data acquisition and analysis software developments. The SSX suite allows easy, efficient and high-throughput measurements on a large number of crystals. The fast continuous diffraction-based two-dimensional grid scan method allows initial location of microcrystals. The CY+GUI utility enables efficient assessment of a grid scan s analysis output and subsequent collection of multiple wedges of data (so-called minisets) from automatically selected positions in a serial and automated way. The automated data processing (adp) routines adapted to the SSX data collection mode provide near real time analysis for data in both CBF and HDF5 formats. The automatic data merging (adm) is the latest extension of the DA+ data analysis software routines. It utilizes the sxdm (SSX data merging) package, which provides automatic online scaling and merging of minisets and allows identification of a minisets subset resulting in the best quality of the final merged data. The results of both adp and adm are sent to the MX MongoDB database and displayed in the web-based tracker, which provides the user with on-the-fly feedback about the experiment.