I guess it depends on what you're looking for as the final output.  It's easy to generate an MTZ file with anomalous Fcalc (this is in the GUI too, of course):

phenix.fmodel model.pdb high_resolution=2.0 type=real wavelength=0.9792

Extracting some kind of useful summary from the data might require a little extra scripting - although this may be the kind of thing we should just add to Xtriage (which only reports "anomalous measurability" right now).

-Nat

On Thu, Apr 3, 2014 at 7:20 AM, Jonathan Grimes <[email protected]> wrote:

   Given a refined protein structure, is there an straightforward way to calculate the anomalous
   differences as a function of resolution, at wavelength X.

   many thanks
   jon

Dr. Jonathan M. Grimes,
NDM Senior Reseach Fellow
University Research Lecturer
DIAMOND Research Fellow

Division of Structural Biology
Wellcome Trust Centre for Human Genetics
University of Oxford
Roosevelt Drive,
Oxford OX3 7BN, UK

Email: [email protected], Web: www.strubi.ox.ac.uk
Tel: (+44) - 1865 - 287561, FAX: (+44) - 1865 - 287547

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