I’ve put the Molprobity stats for the model I have refined to run my fragment screening datasets against in Zenodo. It looks pretty good, and I was happy when the parameters finally all went into the green. I have about 90 datasets with resolution lower than 2.6 Å, so hopefully I’ll get at least one fragment hit.
So all this fragment screening work has been taking place at Frank von Delft’s lab at the i04-1 beamline at Diamond Light Source. He has an excellent team of very helpful scientists to make everything go smoothly, and he has some pretty nifty technology down there too!
It’s likely that I’ll be setting up more crystal plates with ACVR1 and LDN-193189 at the end of this week (depending on how well my purification goes), in order to be ready for the next fragment screening trip after the synchrotron is up and running again (after the shutdown).
In the meantime, I’ll continue fine screening ACVR1 co-crystallised with other compounds after the disappointment with poor diffraction in the first lot of fine screens.