Scipion Flexibility Hub: an integrative framework for advanced analysis of conformational heterogeneity in cryoEM.

IF 2.6 4区生物学 Q2 BIOCHEMICAL RESEARCH METHODS Acta Crystallographica. Section D, Structural Biology Pub Date : 2023-07-01 DOI:10.1107/S2059798323004497

D Herreros, J M Krieger, Y Fonseca, P Conesa, M Harastani, R Vuillemot, I Hamitouche, R Serrano Gutiérrez, M Gragera, R Melero, S Jonic, J M Carazo, C O S Sorzano

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引用次数: 2

Abstract

Understanding how structure and function meet to drive biological processes is progressively shifting the cryoEM field towards a more advanced analysis of macromolecular flexibility. Thanks to techniques such as single-particle analysis and electron tomography, it is possible to image a macromolecule in different states, information that can subsequently be extracted through advanced image-processing methods to build a richer approximation of a conformational landscape. However, the interoperability of all of these algorithms remains a challenging task that is left to users, preventing them from defining a single flexible workflow in which conformational information can be addressed by different algorithms. Therefore, in this work, a new framework integrated into Scipion is proposed called the Flexibility Hub. This framework automatically handles intercommunication between different heterogeneity software, simplifying the task of combining the software into workflows in which the quality and the amount of information extracted from flexibility analysis is maximized.

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Scipion柔性中心:一个综合的框架，先进的分析构象异质性在低温电子显微镜。

了解结构和功能如何满足以驱动生物过程，正在逐步将低温em领域转向对大分子灵活性的更高级分析。由于单粒子分析和电子断层扫描等技术，可以对不同状态的大分子进行成像，随后可以通过先进的图像处理方法提取信息，以建立更丰富的近似构象景观。然而，所有这些算法的互操作性仍然是留给用户的一项具有挑战性的任务，这使他们无法定义一个灵活的工作流，其中可以通过不同的算法处理构象信息。因此，在这项工作中，提出了一个集成到Scipion中的新框架，称为灵活性中心。该框架自动处理不同异构软件之间的相互通信，简化了将软件组合成工作流的任务，从而最大限度地提高了从灵活性分析中提取的信息的质量和数量。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Acta Crystallographica. Section D, Structural Biology BIOCHEMICAL RESEARCH METHODSBIOCHEMISTRY &-BIOCHEMISTRY & MOLECULAR BIOLOGY

CiteScore

4.50

自引率

13.60%

发文量

216

期刊介绍： Acta Crystallographica Section D welcomes the submission of articles covering any aspect of structural biology, with a particular emphasis on the structures of biological macromolecules or the methods used to determine them. Reports on new structures of biological importance may address the smallest macromolecules to the largest complex molecular machines. These structures may have been determined using any structural biology technique including crystallography, NMR, cryoEM and/or other techniques. The key criterion is that such articles must present significant new insights into biological, chemical or medical sciences. The inclusion of complementary data that support the conclusions drawn from the structural studies (such as binding studies, mass spectrometry, enzyme assays, or analysis of mutants or other modified forms of biological macromolecule) is encouraged. Methods articles may include new approaches to any aspect of biological structure determination or structure analysis but will only be accepted where they focus on new methods that are demonstrated to be of general applicability and importance to structural biology. Articles describing particularly difficult problems in structural biology are also welcomed, if the analysis would provide useful insights to others facing similar problems.

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