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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