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PanDDA files from a ligand screen against the NSP3 macrodomain of SARS-CoV-2 - ligands from fragment merging/linking and virtual screening

Correy, Galen J.; Fraser, James S.

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. 

Files (11.6 GB)
Name Size
mac1_ligand-bound_states.zip
md5:92f2bbc678e81f53facf5c8fc8d9e0fe
27.2 MB Download
mac1_pandda.zip
md5:6cd22bbe45c93c680e20e21d75cf7015
11.5 GB Download
README
md5:302e738ed5a9ea594bb21c1bf5e2036a
1.9 kB Download
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