ATSAS 2.8: a comprehensive data analysis suite for small-angle scattering from macromolecular solutions.
ATSAS 2.8: a comprehensive data analysis suite for small-angle scattering from macromolecular solutions.
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DOI：
10.1107/s1600576717007786
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发表时间：
2017-08-01
影响因子：
6.1
通讯作者：
Svergun DI
中科院分区：
文献类型：
--
作者：
Franke D;Petoukhov MV;Konarev PV;Panjkovich A;Tuukkanen A;Mertens HDT;Kikhney AG;Hajizadeh NR;Franklin JM;Jeffries CM;Svergun DI
介绍了用于生物大分子或纳米颗粒小角散射数据分析的ATSAS软件包（2.5-2.8版）的开发和改进。 ATSAS是一个全面的软件套件，用于分析生物大分子或纳米颗粒稀溶液的小角散射数据。它包含主要数据处理和评估，从头算珠建模和模型验证的应用程序，以及用于分析灵活性和混合物的方法。此外，还支持利用X射线晶体学、核磁共振光谱学或原子同源建模的信息来基于散射数据构建混合模型的方法。本文总结了2.5-2.8 ATSAS发布系列期间所取得的进展，并重点介绍了最新的发展。这些工具包括：AMBIMETER，用于评估实验数据的重建模糊性; DATCLASS，基于实验数据的多类形状分类; SASRES，用于估计从头算模型重建的分辨率; CHROMIXS，用于分析在线尺寸排阻色谱数据的方便界面; SHANUM，用于评估测量数据中的有用角度范围; SREFLEX，用于使用正常模式分析来改进可用的高分辨率模型; SUPALM用于快速叠加低分辨率和高分辨率模型; SASPy，用于PyMOL中交互式建模的ATSAS插件。所有这些功能和其他改进都包含在ATSAS 2.8版中，学术用户可以从https://www.embl-hamburg.de/biosaxs/software.html免费获得。
Developments and improvements of the ATSAS software suite (versions 2.5–2.8) for analysis of small-angle scattering data of biological macromolecules or nanoparticles are described. ATSAS is a comprehensive software suite for the analysis of small-angle scattering data from dilute solutions of biological macromolecules or nanoparticles. It contains applications for primary data processing and assessment, ab initio bead modelling, and model validation, as well as methods for the analysis of flexibility and mixtures. In addition, approaches are supported that utilize information from X-ray crystallography, nuclear magnetic resonance spectroscopy or atomistic homology modelling to construct hybrid models based on the scattering data. This article summarizes the progress made during the 2.5–2.8 ATSAS release series and highlights the latest developments. These include AMBIMETER, an assessment of the reconstruction ambiguity of experimental data; DATCLASS, a multiclass shape classification based on experimental data; SASRES, for estimating the resolution of ab initio model reconstructions; CHROMIXS, a convenient interface to analyse in-line size exclusion chromatography data; SHANUM, to evaluate the useful angular range in measured data; SREFLEX, to refine available high-resolution models using normal mode analysis; SUPALM for a rapid superposition of low- and high-resolution models; and SASPy, the ATSAS plugin for interactive modelling in PyMOL. All these features and other improvements are included in the ATSAS release 2.8, freely available for academic users from https://www.embl-hamburg.de/biosaxs/software.html.