ISPyB for BioSAXS, the gateway to user autonomy in solution scattering experiments.
ISPyB for BioSAXS, the gateway to user autonomy in solution scattering experiments.
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DOI：
10.1107/s1399004714019609
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发表时间：
2015-01-01
期刊：
影响因子：
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通讯作者：
Round A
中科院分区：
文献类型：
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作者：
De Maria Antolinos A;Pernot P;Brennich ME;Kieffer J;Bowler MW;Delageniere S;Ohlsson S;Malbet Monaco S;Ashton A;Franke D;Svergun D;McSweeney S;Gordon E;Round A
用于晶体学的 ISPyB 信息管理系统已经过调整，可包含溶液实验中大分子小角度 X 射线散射的数据。使用实验室信息管理系统 ISPyB（蛋白质晶体学光束线信息系统）记录实验可增强溶液中生物大分子小角度 X 射线散射 (BioSAXS) 实验的自动化。 ISPyB 界面提供即时的面向用户的在线反馈，并支持数据交叉检查和下游分析。为了优化数据质量和完整性，ISPyBB（用于 BioSAXS 的 ISPyB）使用户可以轻松地将新测量结果与当天或更早实验中的先前采集结果进行比较，以便最大限度地提高在单次同步加速器访问中收集所需所有数据的能力。 ISPyBB 的图形用户界面 (GUI) 旨在指导用户准备实验。样本信息的输入和提前概述实验目标的能力提供了有关所需测量数量、预期样本体积的计算以及收集数据所需时间的反馈：所有这些信息都有助于用户更好地为同步加速器之旅做好准备。 ISPyBB 数据库的原型版本现已在欧洲同步辐射设施 (ESRF) 光束线 BM29 上提供，并已受到学术用户和工业客户的高度赞赏。它将很快在 PETRA III 光束线 P12 和钻石光源光束线 I22 和 B21 上提供。
The ISPyB information-management system for crystallography has been adapted to include data from small-angle X-ray scattering of macromolecules in solution experiments. Logging experiments with the laboratory-information management system ISPyB (Information System for Protein crystallography Beamlines) enhances the automation of small-angle X-ray scattering of biological macromolecules in solution (BioSAXS) experiments. The ISPyB interface provides immediate user-oriented online feedback and enables data cross-checking and downstream analysis. To optimize data quality and completeness, ISPyBB (ISPyB for BioSAXS) makes it simple for users to compare the results from new measurements with previous acquisitions from the same day or earlier experiments in order to maximize the ability to collect all data required in a single synchrotron visit. The graphical user interface (GUI) of ISPyBB has been designed to guide users in the preparation of an experiment. The input of sample information and the ability to outline the experimental aims in advance provides feedback on the number of measurements required, calculation of expected sample volumes and time needed to collect the data: all of this information aids the users to better prepare for their trip to the synchrotron. A prototype version of the ISPyBB database is now available at the European Synchrotron Radiation Facility (ESRF) beamline BM29 and is already greatly appreciated by academic users and industrial clients. It will soon be available at the PETRA III beamline P12 and the Diamond Light Source beamlines I22 and B21.