[phenixbb] Iodide scattering factor

[Pavel Afonine]

  Hi Owen,

no, it's not the case anymore: phenix.refine uses the charge, and this 
is available in phenix build 1.6.1-343 or higher. The charge must be 
defined in PDB file:

Example:

HETATM  711 ZN    ZN A1400      -1.928 -11.394 -27.827  1.00 
17.21          ZN2+

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.

Pavel.


On 7/14/10 2:04 PM, Owen Pornillos wrote:
> Hi BB,
>
> I am refining a structure that contains iodide ions.  I remember some 
> previous posts that PHENIX does not take into account the charge state 
> and uses scattering factors for neutral atoms only.  Is this still true?
>
> Thanks,
>
> Owen
>
>
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