Dear Mark, Thanks for the suggestion. I changed the altlocs of the residue and the water so that they are consistent (the water molecule replaces alt conf B of res 13, which is the lower occupancy alt conf, and makes a H-bond with alt conf A of res13) but the water is still pushed away. The updated lines used for the occupancy refinement: constrained_group { selection = chain A and resseq 13 and altloc B selection = (chain A and resseq 13 and altloc A) or (resname HOH and resseq 1519 and altloc A) } Any help would be greatly appreciated, because I see this happening a lot throughout the structure. Thanks, Roeland. Mayer, Mark (NIH/NICHD) [E] escribió:
Roeland,
Have you checked that that water altloc should be B and not A? i.e. if your water replaces side chain altloc A, then water altloc should be B and not A. This works in my lab.
-----Original Message----- From: Roeland Boer [mailto:[email protected]] Sent: Fri 5/29/2009 3:58 AM To: [email protected] Subject: [phenixbb] Water/residue alternative conformations
Dear all,
I'm refining a 1.45 Ang structure in which I have several residues that have alternate conformations. These alternate conformations in some cases coincide with additional density that suggests the presence of a water molecule, appropriately positioned to make hydrogen bonds with near atoms. I have modeled partially occupied waters in these additional densities and linked their occupancies with the alternate conformation that is not clashing with the water in question. My problem is that these partially occupied waters are pushed away by the 'overlapping' alternate conformation of the amino acids. I guess there's an antibump restraint somewhere? How can I tell phenix that these alternate waters are not sterically clashing with the amino acid (since the sum occupancies of the water plus alternate conformation is 1)?
The attached image shows one of those disordered residues after refinement. Water 1519 is pushed away from one alt conf (A) of Gln13, whereas the density suggests it should be making a hydrogen bond to OE1 of the altconf B of Gln13.
I describe the occupancies of the situation in the attached image as below. refinement { refine { occupancies { constrained_group { selection = chain A and resseq 13 and altloc A selection = (chain A and resseq 13 and altloc B) or (resname HOH and resseq 1519 and altloc A) } } } }
Thanks, Roeland Boer.
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