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Raw diffraction data for structure of SARS-CoV-2 main protease with Z509756472 (ID: mpro-x1249 / PDB: 5RFE)

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


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{
  "description": "Raw diffraction data for mpro-x1249 / PDB ID 5RFE (see: https://www.ebi.ac.uk/pdbe/entry/pdb/5RFE) - SARS-CoV-2 main protease in complex with Z509756472 (SMILES:O=C(NCC=1C=CC(C#N)=CC1)N2CCOCC2) 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. \n\nFor more details see: https://www.diamond.ac.uk/covid-19/for-scientists/Main-protease-structure-and-XChem.html", 
  "license": "https://creativecommons.org/publicdomain/zero/1.0/legalcode", 
  "creator": [
    {
      "affiliation": "Diamond Light Source", 
      "@type": "Person", 
      "name": "Aragao, David"
    }, 
    {
      "affiliation": "Diamond Light Source", 
      "@type": "Person", 
      "name": "Brandao-Neto, Jose"
    }, 
    {
      "affiliation": "SGC-Oxford", 
      "@type": "Person", 
      "name": "Carbery, Anna"
    }, 
    {
      "affiliation": "Diamond Light Source", 
      "@type": "Person", 
      "name": "Crawshaw, Adam"
    }, 
    {
      "affiliation": "Diamond Light Source", 
      "@type": "Person", 
      "name": "Dias, Alexandre"
    }, 
    {
      "affiliation": "Diamond Light Source", 
      "@type": "Person", 
      "name": "Douangamath, Alice"
    }, 
    {
      "affiliation": "Diamond Light Source", 
      "@type": "Person", 
      "name": "Dunnett, Louise"
    }, 
    {
      "affiliation": "Diamond Light Source", 
      "@type": "Person", 
      "name": "Fearon, Daren"
    }, 
    {
      "affiliation": "Diamond Light Source", 
      "@type": "Person", 
      "name": "Flaig, Ralf"
    }, 
    {
      "affiliation": "Weizmann Institute, Israel", 
      "@type": "Person", 
      "name": "Gehrtz, Paul"
    }, 
    {
      "affiliation": "Diamond Light Source", 
      "@type": "Person", 
      "name": "Hall, Dave"
    }, 
    {
      "affiliation": "SGC-Oxford", 
      "@type": "Person", 
      "name": "Krojer, Tobias"
    }, 
    {
      "affiliation": "Weizmann Institute, Israel", 
      "@type": "Person", 
      "name": "London, Nir"
    }, 
    {
      "affiliation": "Diamond Light Source", 
      "@type": "Person", 
      "name": "Lukacik, Petra"
    }, 
    {
      "affiliation": "Diamond Light Source", 
      "@type": "Person", 
      "name": "Mazzorana, Marco"
    }, 
    {
      "affiliation": "Diamond Light Source", 
      "@type": "Person", 
      "name": "McAuley, Katherine"
    }, 
    {
      "affiliation": "Diamond Light Source", 
      "@type": "Person", 
      "name": "Owen, David"
    }, 
    {
      "affiliation": "Diamond Light Source", 
      "@type": "Person", 
      "name": "Powell, Ailsa"
    }, 
    {
      "affiliation": "Weizmann Institute, Israel", 
      "@type": "Person", 
      "name": "Reddi, Rambabu"
    }, 
    {
      "affiliation": "Weizmann Institute, Israel", 
      "@type": "Person", 
      "name": "Resnick, Efrat"
    }, 
    {
      "affiliation": "SGC-Oxford", 
      "@type": "Person", 
      "name": "Skyner, Rachael"
    }, 
    {
      "affiliation": "Diamond Light Source / University of Manchester", 
      "@type": "Person", 
      "name": "Snee, Matt"
    }, 
    {
      "affiliation": "Diamond Light Source", 
      "@type": "Person", 
      "name": "Strain-Damerell, Claire"
    }, 
    {
      "affiliation": "Diamond Light Source", 
      "@type": "Person", 
      "name": "Stuart, Dave"
    }, 
    {
      "affiliation": "SGC-Oxford / Diamond Light Source", 
      "@type": "Person", 
      "name": "von Delft, Frank"
    }, 
    {
      "affiliation": "Diamond Light Source", 
      "@type": "Person", 
      "name": "Walsh, Martin"
    }, 
    {
      "affiliation": "SGC-Oxford", 
      "@type": "Person", 
      "name": "Wild, Conor"
    }, 
    {
      "affiliation": "Diamond Light Source", 
      "@type": "Person", 
      "name": "Williams, Mark"
    }, 
    {
      "affiliation": "Diamond Light Source", 
      "@type": "Person", 
      "name": "Winter, Graeme"
    }
  ], 
  "url": "https://zenodo.org/record/3731353", 
  "datePublished": "2020-03-30", 
  "keywords": [
    "COVID-19", 
    "SARS-CoV-2 main protease", 
    "automated upload", 
    "PDB:5RFE", 
    "Diamond Light Source / MX / XChem"
  ], 
  "@context": "https://schema.org/", 
  "distribution": [
    {
      "contentUrl": "https://zenodo.org/api/files/a81ddb41-4ab2-4814-8ac6-8bce0e402949/mpro-x1249.zip", 
      "encodingFormat": "zip", 
      "@type": "DataDownload"
    }
  ], 
  "identifier": "https://doi.org/10.5281/zenodo.3731353", 
  "@id": "https://doi.org/10.5281/zenodo.3731353", 
  "@type": "Dataset", 
  "name": "Raw diffraction data for structure of SARS-CoV-2 main protease with Z509756472 (ID: mpro-x1249 / PDB: 5RFE)"
}
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