[phenixbb] phenix.refine + metal ions

[Ralf W. Grosse-Kunstleve]

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