On Thu, Jun 27, 2013 at 1:32 PM, Kenneth A. Satyshur
I am trying to refine the anomalous data in phenix refine. I am using the GUI and I get a box for the anomalous groups. But I when I put in 'Se' and refine: phenix says 'Sorry'. If I use View, I get all atoms in a viewer. I have 5 molecules of 330 residues each and 25 total Se atoms. I cannot possibly pick them out from the molecular display. Then I tried to make a heavy atom file with just selenium in it, but on input, it is read as a 'input model' and when I refine, it says 'duplicate atoms'. Without the anomalous refine, there is a lot of residual Fo-Fc density around the seleniums in the maps. How do I enter the 'anomalous group' into phenix refine. What is the syntax? I can find no help file or documentation on this. Anyone done this before?
"element Se" more examples here: https://www.phenix-online.org/documentation/refinement.htm#anch365