[phenixbb] phenix.refine + metal ions
Ralf W. Grosse-Kunstleve
rwgk at cci.lbl.gov
Wed Mar 17 09:30:52 PDT 2010
George Phillips wrote:
> I second Maia's 'request' to get proper scattering factors into Phenix
> for metal ions! Metallobiochemists need love, too.
Dear Metalimolbocheists,
Available in phenix build 1.6.1-343 or higher.
Example:
HETATM 711 ZN ZN A1400 -1.928 -11.394 -27.827 1.00 17.21 ZN2+
^^
Put the charge here
To be sure it works, in the phenix.refine output, look for:
Number of scattering types: 6
Type Number sf(0)
Zn2+ 2 28.00 <<<<<< HERE
S 13 16.00
Na 2 11.00
O 240 8.00
N 113 7.00
C 442 6.00
sf(0) = scattering factor at diffraction angle 0.
Note: phenix.refine does not infer the charge from the atom name.
It has to appear in the PDB charge columns 79-80 as shown above.
Ralf
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