Journal
ACTA CRYSTALLOGRAPHICA SECTION D-STRUCTURAL BIOLOGY
Volume 79, Issue -, Pages 569-584Publisher
INT UNION CRYSTALLOGRAPHY
DOI: 10.1107/S2059798323004497
Keywords
single-particle analysis; image processing; cryo-electron microscopy; protein dynamics; continuous conformational variability; Scipion Flexibility Hub
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In this work, a new framework called the Flexibility Hub is proposed, which automatically handles intercommunication between different heterogeneity software, simplifying the task of combining the software into workflows and maximizing the quality and quantity of information extracted from flexibility analysis.
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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