Dataset Open Access
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 |
180
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downloads
| All versions | This version | |
|---|---|---|
| Views | 180 | 34 |
| Downloads | 42 | 6 |
| Data volume | 219.4 GB | 11.6 GB |
| Unique views | 150 | 30 |
| Unique downloads | 37 | 6 |
Indexed in
- Publication date:
- June 27, 2022
- DOI:
-
- Keyword(s):
- SARS-CoV-2, macrodomain, NSP3, virtual screening, docking, X-ray crystallography
- License (for files):
- Creative Commons Attribution 4.0 International