June 27, 2022 Dataset Open Access

Correy, Galen J.; Fraser, James S.

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{
  "description": "<p>This deposition contains the X-ray diffraction data&nbsp;used to run PanDDA&nbsp;in the&nbsp;ligand screen against the NSP3 macrodomain of SARS-CoV-2 described in Gahbauer et al. 2022 (doi: https://doi.org/10.1101/2022.06.27.497816).</p>\n\n<p>mac1_pandda.zip contains the structure factor intensities,&nbsp;PanDDA input/ouput and&nbsp;refined models/maps.&nbsp;A description of the files can be found in the README&nbsp;file.&nbsp;</p>\n\n<p>mac1_ligand-bound_states.zip contains the ligand-bound states extracted from the multi-state PDB files.&nbsp;</p>", 
  "license": "https://creativecommons.org/licenses/by/4.0/legalcode", 
  "creator": [
    {
      "affiliation": "University of California, San Francisco", 
      "@id": "https://orcid.org/0000-0001-5155-7325", 
      "@type": "Person", 
      "name": "Correy, Galen J."
    }, 
    {
      "affiliation": "University of California, San Francisco", 
      "@id": "https://orcid.org/0000-0002-5080-2859", 
      "@type": "Person", 
      "name": "Fraser, James S."
    }
  ], 
  "url": "https://zenodo.org/record/6974665", 
  "datePublished": "2022-06-27", 
  "keywords": [
    "SARS-CoV-2, macrodomain, NSP3, virtual screening, docking, X-ray crystallography"
  ], 
  "@context": "https://schema.org/", 
  "distribution": [
    {
      "contentUrl": "https://www.zenodo.org/api/files/444dfda7-c803-4e7a-9805-5e04386b392c/mac1_ligand-bound_states.zip", 
      "encodingFormat": "zip", 
      "@type": "DataDownload"
    }, 
    {
      "contentUrl": "https://www.zenodo.org/api/files/444dfda7-c803-4e7a-9805-5e04386b392c/mac1_pandda.zip", 
      "encodingFormat": "zip", 
      "@type": "DataDownload"
    }, 
    {
      "contentUrl": "https://www.zenodo.org/api/files/444dfda7-c803-4e7a-9805-5e04386b392c/README", 
      "encodingFormat": "", 
      "@type": "DataDownload"
    }
  ], 
  "identifier": "https://doi.org/10.5281/zenodo.6974665", 
  "@id": "https://doi.org/10.5281/zenodo.6974665", 
  "@type": "Dataset", 
  "name": "PanDDA files from a ligand screen against the NSP3 macrodomain of SARS-CoV-2 - ligands from fragment merging/linking and virtual screening"
}