Dear All,
I would like to refine the occupancy of _all_ components together for
the following system:
- free LYS (chain A and resname LYS)
- PLP-LYS complex (chain A and resname LLP)
- PLP-GLU complex (chian D and resname PPE)
The LYS and LLP are defined as alternative conformations.
What I've tried so far is:
- just phenix.refine without any additional constraints and the result
is occupancy refinement of LYS vs. LLP and separately refined PPE.
- constrained_group {
selection = chain A and resseq 90 # position of LYS, LLP
selection = chain C and resseq 1 # PPE
}
Result is occupancy refinement of LYS+LLP vs. PPE and total mess in
the active site (=ligands moved to new positions far away from where
they should be).
- constrained_group {
selection = chain A and resname LYS # ALYS, BLLP doesn't work
selection = chain A and resname LLP
selection = chain C and resname PPE
}
Results in occupancy refinement of LYS vs. PPE and the LLP occupancy
is set to 0.00.
So, the big question is:
- is what I'm trying to do doable at all?
- what would be the right way to do it?
I will appreciate all and any suggestions on how to proceed.
Regards, Andrzej Lyskowski
--
alnyds(a)gmail.com e-mail home
