On Wed, Aug 4, 2010 at 10:22 AM, Kay Diederichs <span dir="ltr">&lt;<a href="mailto:kay.diederichs@uni-konstanz.de">kay.diederichs@uni-konstanz.de</a>&gt;</span> wrote:<br><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">

is there a way to get the R-factor statistics from phenix.refine, for a specific resolution range, e.g. 2.5-2.6A ? The reason I ask is that I would like to specify the same resolution range as the data reduction program does.<br>

</blockquote><div><br></div><div>phenix.refine will print R-factors by resolution shell, but the number of shells it decides to use varies with the number of reflections - for a really small structure (e.g. amyloid peptide) you will have only one resolution shell (the argument being that R-free statistics aren&#39;t reliable if you have very few reflections in the test set).  You can set an upper limit on this (refinement.main.max_number_of_resolution_bins), but it won&#39;t give you ten shells if phenix.refine wants to use, say, five.  There may be another way to get this information that I&#39;m not aware of, but I&#39;ve always done it directly in Python.</div>

<div><br></div><div>I&#39;ve been working on a project that potentially requires changing phenix.model_vs_data to report these statistics; my plan was to use the last of ten shells, since both HKL2000 and SCALA report everything that way (don&#39;t know about XDS since I haven&#39;t used it).  Is this sensible, or does it need to be more flexible and accept explicit resolution ranges?  (I&#39;m not actually sure whether this is possible right now, but 10 shells is easy.)</div>

<div><br></div><div>-Nat</div></div>