Re: [phenixbb] calculating anomalous differences from a model

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: [email protected], Web: www.strubi.ox.ac.uk Tel: (+44) - 1865 - 287561, FAX: (+44) - 1865 - 287547 On 3 Apr 2014, at 16:27, Nathaniel Echols 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 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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