[phenixbb] Additional conformations and partially occupied waters

Helena Taberman helena.taberman at uef.fi
Mon Jan 11 03:55:20 PST 2016


I’m trying to refine a structure determined to 1.6 Å resolution. There’s several residues with additional conformations and waters with partial occupancies stating that they would be there when the conformation of the residues allows it. When I try to refine these conformations and partially occupied waters together the refinement kicks the second conformations and water molecules out of their densities, since they are obviously too close to the other additional conformations of the residues or the following residues. What could I do? Should I somehow group them together or what?

Best regards,

Helena Taberman, Ph.D.

University of Eastern Finland
Department of Chemistry
Joensuu Campus
P.O. Box 111
FI-80101 Joensuu, FINLAND

Mobile: +358 50 337 2488

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