Biological Crystallography Data Processing and Analysis with the Autoproc Toolbox
Biological Crystallography Data Processing and Analysis with the Autoproc Toolbox
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一个典型的衍射实验将在很短的时间内从不同的晶体生成许多图像和数据集。这对现代同步加速器光束线的高通量操作以及随后的数据处理提出了挑战。特别是新手用户可能会对不同的数据处理程序和软件包呈现给他们的表格、图表和数字感到不知所措。这里，示出了用户在处理最终将构成经处理的数据集的一组图像时必须处理的一些更常见的问题，集中于在将实验（即数据收集）转变为模型（即解释的电子密度）的路径的沿着的第一步骤期间可能经常出现的困难。通过分析处理过程中的特定数据特征，通常可以处理或至少诊断出诸如意外的晶体形式、晶体处理问题和数据收集策略的次优选择等困难。最后，我们要区分实验结束后无法立即控制的问题和可以事后补救的问题。一个新的软件包，autoPROC，还介绍了第三方处理程序与新的工具和自动化的工作流程脚本，旨在为用户提供指导和洞察到受上述困难影响的数据的离线处理，特别强调多扫描数据集的自动化处理收集的多轴测角仪。
A typical diffraction experiment will generate many images and data sets from different crystals in a very short time. This creates a challenge for the high-throughput operation of modern synchrotron beamlines as well as for the subsequent data processing. Novice users in particular may feel overwhelmed by the tables, plots and numbers that the different data-processing programs and software packages present to them. Here, some of the more common problems that a user has to deal with when processing a set of images that will finally make up a processed data set are shown, concentrating on difficulties that may often show up during the first steps along the path of turning the experiment (i.e. data collection) into a model (i.e. interpreted electron density). Difficulties such as unexpected crystal forms, issues in crystal handling and suboptimal choices of data-collection strategies can often be dealt with, or at least diagnosed, by analysing specific data characteristics during processing. In the end, one wants to distinguish problems over which one has no immediate control once the experiment is finished from problems that can be remedied a posteriori. A new software package, autoPROC, is also presented that combines third-party processing programs with new tools and an automated workflow script that is intended to provide users with both guidance and insight into the offline processing of data affected by the difficulties mentioned above, with particular emphasis on the automated treatment of multi-sweep data sets collected on multi-axis goniostats.