[phenixbb] calculating anomalous differences from a model

Nathaniel Echols nechols at lbl.gov
Thu Apr 3 08:27:38 PDT 2014

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).


On Thu, Apr 3, 2014 at 7:20 AM, Jonathan Grimes <jonathan at strubi.ox.ac.uk>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: Jonathan at strubi.ox.ac.uk, Web: www.strubi.ox.ac.uk
> Tel: (+44) - 1865 - 287561, FAX: (+44) - 1865 - 287547
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