Re: [ccp4bb] Refinement of ligand with alternate chemical structure

2023-02-17 Thread Stuart McQuarrie
Dear Elke, That seems to have done the trick. Can't thank you enough!!! I'm so happy. For future readers: ca6 alt loc A and residue 401 70% occ pa3 #1 alt loc B and residue 402 30% occ pa3 #2 alt loc C and residue 403 30% occ I could have probably done pa3 #1 and #2 as the same residue 402 as I

Re: [ccp4bb] Refinement of ligand with alternate chemical structure

2023-02-16 Thread Stuart McQuarrie
Dear everyone that replied, thanks so much for the help thus far. Just for info I’m using Coot for Windows version 0.9.6 EL and phenix.refine version 1.20rc4-4416-000 RE Eleanor: It appears my version of coot/refmac do not support separate ligands in the same space at <0.5 occupancy. As an

[ccp4bb] Refinement of ligand with alternate chemical structure

2023-02-15 Thread Stuart McQuarrie
I fit a large cyclic ligand cA6 (cylic hexa-adenylate) and after some refinement have noticed partial occupancy of it's hydrolysed form 2x A3, which has a cyclic 2'-3' phosphate on the terminal ribose. I tried fitting both ligands with 50% occupancy, but refinement doesn't allow them to