Raw diffraction data for structure of SARS-CoV-2 main protease with PCM-0102395 (ID: mpro-x0774 / PDB: 5REU)
datasetposted on 28.03.2020 by Aragao, David, Brandao-Neto, Jose, Carbery, Anna, Crawshaw, Adam, Dias, Alexandre, Douangamath, Alice, Dunnett, Louise, Fearon, Daren, Flaig, Ralf, Gehrtz, Paul, Hall, Dave, Krojer, Tobias, London, Nir, Lukacik, Petra, Mazzorana, Marco, McAuley, Katherine, Owen, David, Powell, Ailsa, Reddi, Rambabu, Resnick, Efrat, Skyner, Rachael, Snee, Matt, Strain-Damerell, Claire, Stuart, Dave, von Delft, Frank, Walsh, Martin, Wild, Conor, Williams, Mark, Winter, Graeme
Datasets usually provide raw data for analysis. This raw data often comes in spreadsheet form, but can be any collection of data, on which analysis can be performed.
Raw diffraction data for mpro-x0774 / PDB ID 5REU (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5REU) - SARS-CoV-2 main protease in complex with PCM-0102395 (SMILES:ClCC(=O)N1CCN(CC1)S(=O)(=O)c2ccccc2C#N) collected as part of an XChem crystallographic fragment screening campaign. 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