June 27, 2022 Dataset Open Access

Correy, Galen J.; Fraser, James S.

Dublin Core Export

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  <dc:creator>Correy, Galen J.</dc:creator>
  <dc:creator>Fraser, James S.</dc:creator>
  <dc:date>2022-06-27</dc:date>
  <dc:description>This deposition contains the X-ray diffraction data used to run PanDDA in the 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).

mac1_pandda.zip contains the structure factor intensities, PanDDA input/ouput and refined models/maps. A description of the files can be found in the README file. 

mac1_ligand-bound_states.zip contains the ligand-bound states extracted from the multi-state PDB files. </dc:description>
  <dc:identifier>https://zenodo.org/record/6974665</dc:identifier>
  <dc:identifier>10.5281/zenodo.6974665</dc:identifier>
  <dc:identifier>oai:zenodo.org:6974665</dc:identifier>
  <dc:relation>doi:10.5281/zenodo.6688238</dc:relation>
  <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
  <dc:rights>https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
  <dc:subject>SARS-CoV-2, macrodomain, NSP3, virtual screening, docking, X-ray crystallography</dc:subject>
  <dc:title>PanDDA files from a ligand screen against the NSP3 macrodomain of SARS-CoV-2 - ligands from fragment merging/linking and virtual screening</dc:title>
  <dc:type>info:eu-repo/semantics/other</dc:type>
  <dc:type>dataset</dc:type>
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