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
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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