[phenixbb] Update waters and chain ID
swlovell at ku.edu
Thu Jun 19 09:46:07 PDT 2014
I'm refining a structure (dev-1726) that contains 24 protein subunits which
are assigned to chains A-X in the PDB file. Chains Y and Z are assigned to
a couple of ligands and the ordered solvent molecules are chain w (lower
case). I decided to give the "Update waters" option a try during refinement
but it seems that the chain ID of the ordered solvent is changed to chain S
by default. Since I already have a protein subunit assigned to chain S, the
following error is obtained when I try to open the model in Coot (ERROR 39
READ: Duplicate sequence number and insertion code.). To enable
visualization of the model in Coot, I can of course manually change the
chain ID for the ordered solvent in the output PDB file using a text editor.
However, is there a way to override the ordered solvent default chain ID in
Phenix to prevent duplication?
Scott Lovell Ph.D., Director
Protein Structure Laboratory
University of Kansas
Del Shankel Structural Biology Center
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