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用于大分子溶液小角散射的综合数据分析套件。

: a comprehensive data analysis suite for small-angle scattering from macromolecular solutions.

作者信息

Franke D, Petoukhov M V, Konarev P V, Panjkovich A, Tuukkanen A, Mertens H D T, Kikhney A G, Hajizadeh N R, Franklin J M, Jeffries C M, Svergun D I

机构信息

European Molecular Biology Laboratory, Hamburg Outstation, Notkestrasse 85, D-22607 Hamburg, Germany.

Federal Scientific Research Centre 'Crystallography and Photonics' of Russian Academy of Sciences, Leninsky prospect 59, 119333 Moscow, Russian Federation.

出版信息

J Appl Crystallogr. 2017 Jun 26;50(Pt 4):1212-1225. doi: 10.1107/S1600576717007786. eCollection 2017 Aug 1.

DOI:10.1107/S1600576717007786
PMID:28808438
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC5541357/
Abstract

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, 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 release series and highlights the latest developments. These include , an assessment of the reconstruction ambiguity of experimental data; , a multiclass shape classification based on experimental data; , for estimating the resolution of model reconstructions; , a convenient interface to analyse in-line size exclusion chromatography data; , to evaluate the useful angular range in measured data; , to refine available high-resolution models using normal mode analysis; for a rapid superposition of low- and high-resolution models; and , the plugin for interactive modelling in . All these features and other improvements are included in the release 2.8, freely available for academic users from https://www.embl-hamburg.de/biosaxs/software.html.

摘要

是一套用于分析生物大分子或纳米颗粒稀溶液小角散射数据的综合软件套件。它包含用于原始数据处理与评估、珠子建模和模型验证的应用程序，以及用于分析柔性和混合物的方法。此外，还支持利用来自X射线晶体学、核磁共振光谱或原子同源建模的信息，基于散射数据构建混合模型的方法。本文总结了2.5 - 2.8版本系列期间取得的进展，并突出了最新的发展。这些包括：实验数据重建模糊性的评估；基于实验数据的多类形状分类；估计模型重建分辨率；分析在线尺寸排阻色谱数据的便捷界面；评估测量数据中有用角度范围；使用正常模式分析优化可用的高分辨率模型；用于低分辨率和高分辨率模型快速叠加；以及，用于在中进行交互式建模的插件。所有这些功能和其他改进都包含在2.8版本中，学术用户可从https://www.embl-hamburg.de/biosaxs/software.html免费获取。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/de1e/5541357/79cb527fe344/j-50-01212-fig9.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/de1e/5541357/d4b938b3fbbc/j-50-01212-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/de1e/5541357/4c192e4b2211/j-50-01212-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/de1e/5541357/6c5c027471d8/j-50-01212-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/de1e/5541357/627903c12d39/j-50-01212-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/de1e/5541357/2fd45996b808/j-50-01212-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/de1e/5541357/2dc192e87584/j-50-01212-fig6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/de1e/5541357/9291bb36e5f9/j-50-01212-fig7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/de1e/5541357/bbe0cf988ca0/j-50-01212-fig8.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/de1e/5541357/79cb527fe344/j-50-01212-fig9.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/de1e/5541357/d4b938b3fbbc/j-50-01212-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/de1e/5541357/4c192e4b2211/j-50-01212-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/de1e/5541357/6c5c027471d8/j-50-01212-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/de1e/5541357/627903c12d39/j-50-01212-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/de1e/5541357/2fd45996b808/j-50-01212-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/de1e/5541357/2dc192e87584/j-50-01212-fig6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/de1e/5541357/9291bb36e5f9/j-50-01212-fig7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/de1e/5541357/bbe0cf988ca0/j-50-01212-fig8.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/de1e/5541357/79cb527fe344/j-50-01212-fig9.jpg

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