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Integrative structural modelling of macromolecular complexes using Assembline

Vasileios Rantos, Kai Karius, View ORCID ProfileJan Kosinski
doi: https://doi.org/10.1101/2021.04.06.438590
Vasileios Rantos
1Centre for Structural Systems Biology (CSSB), Notkestraße 85, 22607, Hamburg, Germany
2European Molecular Biology Laboratory Hamburg, Notkestraße 85, 22607, Hamburg, Germany
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Kai Karius
1Centre for Structural Systems Biology (CSSB), Notkestraße 85, 22607, Hamburg, Germany
2European Molecular Biology Laboratory Hamburg, Notkestraße 85, 22607, Hamburg, Germany
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Jan Kosinski
1Centre for Structural Systems Biology (CSSB), Notkestraße 85, 22607, Hamburg, Germany
2European Molecular Biology Laboratory Hamburg, Notkestraße 85, 22607, Hamburg, Germany
3Structural and Computational Biology Unit, European Molecular Biology Laboratory, Meyerhofstrasse 1, 69117, Heidelberg, Germany
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  • ORCID record for Jan Kosinski
  • For correspondence: jan.kosinski@embl.de
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Abstract

Integrative modelling enables structure determination of macromolecular complexes by combining data from multiple experimental sources such as X-ray crystallography, electron microscopy (EM), or crosslinking mass spectrometry (XL-MS). It is particularly useful for complexes not amenable to high-resolution EM—complexes that are flexible, heterogenous, or imaged in cells with cryo-electron tomography. We have recently developed an integrative modelling protocol that allowed us to model multi-megadalton complexes as large as the nuclear pore complex. Here, we describe the Assembline software package, which combines multiple programs and libraries with our own algorithms in a streamlined modelling pipeline. Assembline builds ensembles of models satisfying data from atomic structures or homology models, EM maps and other experimental data, and provides tools for their analysis. Comparing to other methods, Assembline enables efficient sampling of conformational space through a multi-step procedure, provides new modeling restraints, and includes a unique configuration system for setting up the modelling project. Our protocol achieves exhaustive sampling in less than 100 – 1,000 CPU-hours even for complexes in the megadalton range. For larger complexes, resources available in institutional or public computer clusters are needed and sufficient to run the protocol. We also provide step-by-step instructions for preparing the input, running the core modelling steps, and assessing modelling performance at any stage.

Competing Interest Statement

The authors have declared no competing interest.

Footnotes

  • https://www.embl-hamburg.de/Assembline/

Copyright 
The copyright holder for this preprint is the author/funder, who has granted bioRxiv a license to display the preprint in perpetuity. All rights reserved. No reuse allowed without permission.
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Posted April 06, 2021.
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Integrative structural modelling of macromolecular complexes using Assembline
Vasileios Rantos, Kai Karius, Jan Kosinski
bioRxiv 2021.04.06.438590; doi: https://doi.org/10.1101/2021.04.06.438590
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Integrative structural modelling of macromolecular complexes using Assembline
Vasileios Rantos, Kai Karius, Jan Kosinski
bioRxiv 2021.04.06.438590; doi: https://doi.org/10.1101/2021.04.06.438590

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