%0 Generic %A Joosten, Maarten %A Greer, Joel %A Parkhurst, James %A Burnley, Tom %A Jakobi, Arjen %D 2024 %T Data underlying the publication: Roodmus: a toolkit for benchmarking heterogeneous electron cryo-microscopy reconstructions - Roodmus_DESRES-Trajectory_sarscov2-11021566-11021571-mixed %U %R 10.4121/27ec37ba-2e8b-4c0d-ac9d-480bfb067d0d.v1 %K cryo-EM %K biological macromolecules %K single-particle averaging %K heterogeneous reconstruction algorithms %K molecular dynamics simulations %K conformational trajectories %X <p><strong>Introduction</strong></p><p>data underlying the publication Roodmus: a toolkit for benchmarking heterogeneous electron cryo-microscopy reconstructions.</p><p>Publication DOI: https://doi.org/10.1107/S2052252524009321</p><p>Authors: M. Joosten, J. Greer, J. Parkhurst, T. Burnley, A.J. Jakobi</p><p><br></p><p><strong>Description</strong></p><p>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.</p> %I 4TU.ResearchData