[phenixbb] calculating anomalous differences from a model

Nathaniel Echols nechols at lbl.gov
Thu Apr 3 09:13:40 PDT 2014


PS. Tom pointed out that the anomalous measurability in Xtriage depends on
the sigmas, which is obviously a problem for synthetic data - you can
generate fake sigmas with "add_sigmas=True", but the resulting statistics
will be meaningless.

-Nat


On Thu, Apr 3, 2014 at 8:27 AM, Nathaniel Echols <nechols at lbl.gov> wrote:

> 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 <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
>>
>> _______________________________________________
>> phenixbb mailing list
>> phenixbb at phenix-online.org
>> http://phenix-online.org/mailman/listinfo/phenixbb
>>
>
>
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