Pothineni Sudhir Babu, Venugopalan Nagarajan, Ogata Craig M, Hilgart Mark C, Stepanov Sergey, Sanishvili Ruslan, Becker Michael, Winter Graeme, Sauter Nicholas K, Smith Janet L, Fischetti Robert F
GM/CA@APS, Argonne National Laboratory , 9700 South Cass Avenue, Lemont, IL 60439, USA.
Diamond Light Source , Oxfordshire OX11 0QX, UK.
J Appl Crystallogr. 2014 Nov 18;47(Pt 6):1992-1999. doi: 10.1107/S1600576714022730. eCollection 2014 Dec 1.
The calculation of single- and multi-crystal data collection strategies and a data processing pipeline have been tightly integrated into the macromolecular crystallographic data acquisition and beamline control software . Both tasks employ wrapper scripts around existing crystallographic software. executes scripts through a distributed resource management system to make efficient use of all available computing resources through parallel processing. The single-crystal data collection strategy feature uses a choice of strategy programs to help users rank sample crystals and collect data. The strategy results can be conveniently exported to a data collection run. The multi-crystal strategy feature calculates a collection strategy to optimize coverage of reciprocal space in cases where incomplete data are available from previous samples. The data processing runs simultaneously with data collection using a choice of data reduction wrappers for integration and scaling of newly collected data, with an option for merging with pre-existing data. Data are processed separately if collected from multiple sites on a crystal or from multiple crystals, then scaled and merged. Results from all strategy and processing calculations are displayed in relevant tabs of .
单晶和多晶数据收集策略的计算以及数据处理流程已紧密集成到大分子晶体学数据采集和光束线控制软件中。这两项任务都围绕现有晶体学软件使用包装脚本。通过分布式资源管理系统执行脚本，以通过并行处理有效利用所有可用计算资源。单晶数据收集策略功能使用多种策略程序来帮助用户对样品晶体进行排序并收集数据。策略结果可以方便地导出到数据收集运行中。多晶策略功能在先前样品的数据不完整的情况下计算收集策略，以优化倒易空间的覆盖范围。数据处理与数据收集同时进行，使用多种数据简化包装器对新收集的数据进行积分和缩放，并可选择与预先存在的数据合并。如果从晶体上的多个位置或多个晶体收集数据，则分别进行处理，然后进行缩放和合并。所有策略和处理计算的结果显示在相关标签中。
