[phenixbb] Multiple Metal Sites in Autosol

Nathaniel Echols nechols at lbl.gov
Tue Jun 24 11:08:34 PDT 2014

On Tue, Jun 24, 2014 at 9:15 AM, Terwilliger, Thomas C <terwilliger at 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.

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