PBIO joins DESY COVID campaign

Automatic refinement to try and find ligands that bind to key COVID proteins.

DESY has put together a large-scale collaboration aiming to screen for new drugs to fight COVID. The strategy is to co-crystallize 4 different target proteins (Mpro, PLpro, ACE2, TMRSSP2) against a repurposing library and screen using high-throughput crystallography at the PETRA-III beamlines right next to CFEL.

TJ has been contributing by writing a custom automated data reduction and refinement code that manages the deluge of data -- over 8000 crystals so far! -- that the rest of the team are working hard to produce. The resulting structures show quite a bit of interesting structural variability, as shown in the figure of Mpro attached, something we are looking into now.

PBIO is also leading a community effort to get some SARS-COV-2 relevant crystals that are too small for regular MX collection in front of XFELs as soon as possible, so we can learn more about how this virus works and hopefully help stop it.

For more: https://www.desy.de/news/corona_research/index_eng.html