The new high resolution structure of Mpro is available here (pdb, cif, maps and structure factors (files updated on 23/03/2020)), as well as from the PDB (6YB7).
For structures of the XChem hits, use the links below, rather than downloading from the PDB: in these files, structures have been aligned and stripped of the experimental artefact of the superposed unbound state. Likewise, electron density evidence and quality metrics of the hits should be accessed through this page, and not from the PDB validation reports, as explained in the link.
The hits, crystals and annotations are summarised in this Excel file, and structures (updated 2020-05-16) can be downloaded in various bundles:
Experimental protocols of the biochemistry, crystallography and mass spectrometry are documented here.
The outcome for all compounds and crystals is summarised in this Excel file, for possible machine learning. Most things should be self-evident, except:
Compound code is the catalogue number as recorded in excel files available at the XChem pages.
Mounting result is the comments recorded during crystal harvesting
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