[phenixbb] Unknown atoms revisitied
Ralf W. Grosse-Kunstleve
rwgk at cci.lbl.gov
Thu Sep 6 14:10:13 PDT 2007
> I was wondering if there were any way to have a single unknown atom
> recognized by phenix for refinement.
Make up any residue name you like, e.g. SIN (for single N).
Create a .cif file like this:
SIN N N N 0.000
In your PDB file add:
ATOM 68 N SIN 15 20.000 20.000 20.000 1.00 20.00 N
Add the name of the .cif file to the phenix.refine command line.
You can have more than one data_comp_ in the same cif file, if
you want to use different element types.
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