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DOI: 10.4121/eefcc341-250c-407c-a299-a4512df5f962

Joosten, Maarten; Greer, Joel; Parkhurst, James; Burnley, Tom; Jakobi, Arjen (2024): Data underlying the publication: Roodmus: a toolkit for benchmarking heterogeneous electron cryo-microscopy reconstructions - Roodmus_6xm5_steered. Version 1. 4TU.ResearchData. dataset. https://doi.org/10.4121/eefcc341-250c-407c-a299-a4512df5f962.v1

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Categories

• Artificial Intelligence and Image Processing
• Biochemistry and Cell Biology
• Information and Computing Sciences
• Biological Sciences

Keywords

biological macromolecules conformational trajectories cryo-EM heterogeneous reconstruction algorithms molecular dynamics simulations single-particle averaging

Licence

CC BY 4.0

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by Maarten Joosten , Joel Greer , James Parkhurst , Tom Burnley , Arjen Jakobi

Introduction

data underlying the publication Roodmus: a toolkit for benchmarking heterogeneous electron cryo-microscopy reconstructions.

Publication DOI: https://doi.org/10.1107/S2052252524009321

Authors: M. Joosten, J. Greer, J. Parkhurst, T. Burnley, A.J. Jakobi

Description

SARS-CoV-2 spike glycoprotein monomer synthetic cryo-EM micrographs and atomic structure models. 20000 particles in 800 .mrc micrographs and 10000 .pdb models. Atomic models derived from steered molecular dynamics simulation performed in openMM using starting and target structures adapted from models with PDB id 6xm4 and 6xm5 respectively.

History

• 2024-10-14 first online, published, posted

Publisher

4TU.ResearchData

Format

gzipped .mrc image file

Associated peer-reviewed publication

Roodmus: A toolkit for benchmarking heterogeneous electron cryo-microscopy reconstructions

References

• https://doi.org/10.5281/zenodo.10258256
• https://zenodo.org/doi/10.5281/zenodo.4779588
• https://doi.org/10.2210/pdb6XM4/pdb
• https://doi.org/10.2210/pdb6XM5/pdb
• https://openmm.org/

Funding

• TU Delft AI Labs Initiative
• MRC Partnership Grant (grant code MR/V000403/1) [more info...] MRC
• EPSRC grant (grant code EP/W006022/1) [more info...] EPSRC
• Ada Lovelace Centre [more info...] Ada Lovelace Centre – STFC

Organizations

Kavli Institute of Nanoscience, Department of Bionanosciene, Delft University of Technology
Science & Technology Facilities Council
Rosalind Franklin Institute
Diamond Light Source