[phenixbb] calculating anomalous differences from a model

[Jonathan Grimes]

   hi nat

     am looking to get FAcalcs……..wanting to see at disulphides 
     signal at low res….or F+, F- calcs.

   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       

On 3 Apr 2014, at 16:27, 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
> 
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