The doi above is for this specific version of this dataset, which is currently the latest. Newer versions may be published in the future. For a link that will always point to the latest version, please use
doi: 10.4121/27ec37ba-2e8b-4c0d-ac9d-480bfb067d0d

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_DESRES-Trajectory_sarscov2-11021566-11021571-mixed. Version 1. 4TU.ResearchData. dataset. https://doi.org/10.4121/27ec37ba-2e8b-4c0d-ac9d-480bfb067d0d.v1

Dataset

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

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

CC BY 4.0

RefWorks, BibTeX, Reference Manager, Endnote, DataCite, NLM, DC, CFF

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 synthetic cryo-EM micrographs and atomic structure models. 120000 particles in 400 .mrc micrographs and 16668 .pdb models. The first 8334 atomic models are sampled from the closed state simulation DESRES-Trajectory_sarscov2-11021566. The last 8334 atomic models are sampled from the open state simulation DESRES-Trajectory_sarscov2-11021571. Atomic models derived from molecular dynamics simulation adapted from "Molecular Dynamics Simulations Related to SARS-CoV-2," D. E. Shaw Research Technical Data, 2020.

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

4TU.ResearchData

gzipped .mrc image file

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

• https://www.deshawresearch.com/downloads/download_trajectory_sarscov2.cgi/
• https://doi.org/10.5281/zenodo.10258256
• https://zenodo.org/doi/10.5281/zenodo.4779588

• https://www.deshawresearch.com/downloads/download_trajectory_sarscov2.cgi/

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

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