[phenixbb] Unknown atoms revisitied

Ralf W. Grosse-Kunstleve rwgk at cci.lbl.gov
Thu Sep 6 14:10:13 PDT 2007

Hi Jeff,

> 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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