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 20202-03-25) are bundled as:
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:
Apo structures of the 3 subclasses of structures identified in the crystals of the initial 600 XChem screen are here (zipped pdbs). In this experiment, the variation was mainly one of unit cell variation.
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