<div dir="ltr"><div>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):</div><div><br></div>phenix.fmodel model.pdb high_resolution=2.0 type=real wavelength=0.9792<div>
<br></div><div>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).</div>
<div><br></div><div>-Nat</div><div><br></div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Thu, Apr 3, 2014 at 7:20 AM, Jonathan Grimes <span dir="ltr"><<a href="mailto:jonathan@strubi.ox.ac.uk" target="_blank">jonathan@strubi.ox.ac.uk</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><br>
Given a refined protein structure, is there an straightforward way to calculate the anomalous<br>
differences as a function of resolution, at wavelength X.<br>
<br>
many thanks<br>
jon<br>
<br>
Dr. Jonathan M. Grimes,<br>
NDM Senior Reseach Fellow<br>
University Research Lecturer<br>
DIAMOND Research Fellow<br>
<br>
Division of Structural Biology<br>
Wellcome Trust Centre for Human Genetics<br>
University of Oxford<br>
Roosevelt Drive,<br>
Oxford OX3 7BN, UK<br>
<br>
Email: <a href="mailto:Jonathan@strubi.ox.ac.uk">Jonathan@strubi.ox.ac.uk</a>, Web: <a href="http://www.strubi.ox.ac.uk" target="_blank">www.strubi.ox.ac.uk</a><br>
Tel: <a href="tel:%28%2B44%29%20-%201865%20-%20287561" value="+441865287561">(+44) - 1865 - 287561</a>, FAX: <a href="tel:%28%2B44%29%20-%201865%20-%20287547" value="+441865287547">(+44) - 1865 - 287547</a><br>
<br>
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</blockquote></div><br></div>