[phenixbb] Unknown atoms revisitied

[Ralf W. Grosse-Kunstleve]

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:

data_comp_SIN
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
 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.

Ralf