research data . Dataset . 2020

Raw diffraction data for structure of SARS-CoV-2 main protease with PCM-0102615 (ID: mpro-x0759 / PDB: 5RER)

Aragao, David; Brandao-Neto, Jose; Carbery, Anna; Crawshaw, Adam; Dias, Alexandre; Douangamath, Alice; Dunnett, Louise; Fearon, Daren; Flaig, Ralf; Gehrtz, Paul; ...
  • Published: 30 Mar 2020
  • Publisher: Figshare
Abstract
Raw diffraction data for mpro-x0759 / PDB ID 5RER (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5RER) - SARS-CoV-2 main protease in complex with PCM-0102615 (SMILES:Fc1ccc(cc1)C2CN(CCO2)C(=O)CCl) collected as part of an XChem crystallographic fragment screening campaign on beamline i04-1 at Diamond Light Source. The deposited structure was automatically processed with standard Diamond tools and PanDDA, however the raw data are being made available to allow reanalysis by any interested party. For more details see: https://www.diamond.ac.uk/covid-19/for-scientists/Main-protease-structure-and-XChem.html
Subjects
free text keywords: Biochemistry, Science Policy, Computational Biology, 69999 Biological Sciences not elsewhere classified, 39999 Chemical Sciences not elsewhere classified, 80699 Information Systems not elsewhere classified, COVID-19, SARS-CoV-2 main protease, automted upload, PDB:5RER, automated upload, Diamond Light Source / MX / XChem
Communities
COVID-19
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Dataset . 2020
Provider: Datacite
Zenodo
Dataset . 2020
Provider: Datacite
Zenodo
Dataset . 2020
Provider: Zenodo
figshare
Dataset . 2020
Provider: figshare
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