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用于大规模冷冻电子断层扫描数据预处理、社区数据共享和协作计算的软件包。

: a software package for large-scale cryo-electron tomography data preprocessing, community data sharing and collaborative computing.

作者信息

Khavnekar Sagar, Erdmann Philipp S, Wan William

机构信息

Max Planck Institute of Biochemistry Martinsried Germany.

Human Technopole, Milan, Italy.

出版信息

J Appl Crystallogr. 2024 Nov 22;57(Pt 6):2010-2016. doi: 10.1107/S1600576724010264. eCollection 2024 Dec 1.

Abstract

Cryo-electron tomography (cryo-ET) and subtomogram averaging (STA) are becoming the preferred methodologies for investigating subcellular and macromolecular structures in native or near-native environments. Although cryo-ET is amenable to a wide range of biological problems, these problems often have data-processing requirements that need to be individually optimized, precluding the notion of a one-size-fits-all processing pipeline. Cryo-ET data processing is also becoming progressively more complex due to the increasing number of packages for each processing step. Though each package has its strengths and weaknesses, independent development and different data formats make them difficult to interface with one another. () is an extensible package for streamlining the interoperability of packages, enabling users to develop project-specific processing workflows. does this by maintaining an internal metadata format and wrapping external packages to manage and perform preprocessing, from raw tilt-series data to reconstructed tomograms. can also export these metadata between various STA packages. includes tools for archiving projects to data repositories, allowing subsequent users to download projects and directly resume processing. By tracking essential metadata, streamlines data sharing, which improves the reproducibility of published results, reduces computational costs by minimizing reprocessing, and enables the distribution of cryo-ET projects between multiple groups and institutions. provides a way for users to test different software packages in order to develop processing workflows that meet the specific needs of their biological questions and to distribute their results to the broader scientific community.

摘要

冷冻电子断层扫描(cryo-ET)和亚断层平均(STA)正成为在天然或近天然环境中研究亚细胞和大分子结构的首选方法。尽管cryo-ET适用于广泛的生物学问题,但这些问题往往有需要单独优化的数据处理要求,排除了一刀切的处理流程的概念。由于每个处理步骤的软件包数量不断增加,cryo-ET数据处理也变得越来越复杂。虽然每个软件包都有其优缺点,但独立开发和不同的数据格式使它们难以相互连接。()是一个可扩展的软件包,用于简化软件包之间的互操作性,使用户能够开发特定项目的处理工作流程。它通过维护内部元数据格式并包装外部软件包来管理和执行预处理,从原始倾斜系列数据到重建的断层图像。它还可以在各种STA软件包之间导出这些元数据。它包括将项目存档到数据存储库的工具,允许后续用户下载项目并直接恢复处理。通过跟踪基本元数据,它简化了数据共享,提高了已发表结果的可重复性,通过最小化重新处理降低了计算成本,并使cryo-ET项目能够在多个团队和机构之间分发。它为用户提供了一种测试不同软件包的方法,以便开发满足其生物学问题特定需求的处理工作流程,并将其结果分发给更广泛的科学界。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ba25/11611285/c89d9ebb4a6e/j-57-02010-fig1.jpg

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