20 Aug
2010
20 Aug
'10
5:04 a.m.
Hi Paul,
I have a structure at 1.1A with some interesting sulfate molecules that refuse to refine well. I suspect two positions are alternately occupied by sulfate in some cases and two water molecules in others. I would like to refine with both (a sulfate and two waters) with each component at 1/2 occupancy.
you can do this in phenix.refine by assigning the same residue number to sulfate molecule and these two waters, and assign different altloc identifiers to them (say altloc A to sulfate and altloc B to waters). The rest phenix.refine will figure out automatically. The values of initial occupancies can be any. Let me know if you need more help with this. Pavel.