Automated acquisition and analysis of small angle X-ray scattering data
Automated acquisition and analysis of small angle X-ray scattering data
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DOI：
10.1016/j.nima.2012.06.008
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发表时间：
2012-10-11
影响因子：
1.4
通讯作者：
Svergun, Dmitri I.
中科院分区：
文献类型：
--
作者：
Franke, Daniel;Kikhney, Alexey G.;Svergun, Dmitri I.
小角X射线散射（SAXS）是研究生物大分子的有力工具，可以提供有关其在溶液中的形状、构象、组装和折叠状态的信息。机器人流体处理的最新进展使得可以进行自动化高通量实验，包括快速筛选溶液条件，测量对配体结合的结构响应，温度变化或化学修饰。在这里，提出了一种SAXS数据采集和数据分析的全自动化方法，它将自动化实验提高到适合于大规模结构研究的常规工具的水平。该方法将自动化样品加载、原始数据简化和进一步处理联系起来，便于对多个样品进行排队，以便随后进行测量和分析，并提供远程实验控制手段。该系统已在汉堡DESY的DORIS和PETRA储存环的EMBL的BioSAXS光束线X33和P12上进行了用户操作和全面测试，但由于其模块化设计，也很容易适用于其他SAXS站。(C)2012爱思唯尔有限公司版权所有。
Small Angle X-ray Scattering (SAXS) is a powerful tool in the study of biological macromolecules providing information about the shape, conformation, assembly and folding states in solution. Recent advances in robotic fluid handling make it possible to perform automated high throughput experiments including fast screening of solution conditions, measurement of structural responses to ligand binding, changes in temperature or chemical modifications. Here, an approach to full automation of SAXS data acquisition and data analysis is presented, which advances automated experiments to the level of a routine tool suitable for large scale structural studies. The approach links automated sample loading, primary data reduction and further processing, facilitating queuing of multiple samples for subsequent measurement and analysis and providing means of remote experiment control. The system was implemented and comprehensively tested in user operation at the BioSAXS beamlines X33 and P12 of EMBL at the DORIS and PETRA storage rings of DESY, Hamburg, respectively, but is also easily applicable to other SAXS stations due to its modular design. (C) 2012 Elsevier B.V. All rights reserved.