Data underlying the publication: Roodmus: a toolkit for benchmarking heterogeneous electron cryo-microscopy reconstructions - Roodmus_DESRES-Trajectory_sarscov2-11021566-11021571-mixed

<strong>Introduction</strong>data underlying the publication Roodmus: a toolkit for benchmarking heterogeneous electron cryo-microscopy reconstructions.Publication DOI: https://doi.org/10.1107/S2052252524009321Authors: M. Joosten, J. Greer, J. Parkhurst, T. Burnley, A.J. Jakobi<br><strong>Description</strong>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.

<strong>引言</strong>本数据集支撑发表论文《Roodmus：用于异质电子冷冻电镜重构基准测试的工具包》。论文DOI：https://doi.org/10.1107/S2052252524009321。作者：M. Joosten、J. Greer、J. Parkhurst、T. Burnley、A.J. Jakobi<br><strong>数据集说明</strong>包含严重急性呼吸综合征冠状病毒2（SARS-CoV-2）刺突糖蛋白的合成冷冻电镜显微图像与原子结构模型。400张.mrc格式显微图像中共包含120000个粒子，以及16668个.pdb格式原子结构模型。其中前8334个原子结构模型取自封闭状态模拟轨迹DESRES-Trajectory_sarscov2-11021566，后8334个原子结构模型取自开放状态模拟轨迹DESRES-Trajectory_sarscov2-11021571。本数据集的原子结构模型源自分子动力学模拟，改编自2020年D. E. Shaw研究团队技术数据文档《与SARS-CoV-2相关的分子动力学模拟》。