On Tue, Jun 24, 2014 at 9:15 AM, Terwilliger, Thomas C <terwilliger@lanl.gov> wrote:

Note that the identification will depend on the resolution and quality of the anomalous data and the differences among the scattering factors for the various metals. So I wouldn't worry too much about what atoms are found. Phenix.refine (see http://journals.iucr.org/d/issues/2014/04/00/lv5059/lv5059.pdf) will do this identification for you much better after your structure is solved.

Mixtures of transition metals are a little tricky, and the same disclaimer applies to phenix.refine. Cu and Fe may be different enough to permit identification, but Cu and Zn are not even at atomic resolution. Ideally we would incorporate multi-wavelength analysis in the ion placement but this is a long-term project.

-Nat