<div dir="ltr">On Tue, Jan 14, 2014 at 10:24 AM, Tim Gruene <span dir="ltr"><<a href="mailto:tg@shelx.uni-ac.gwdg.de" target="_blank">tg@shelx.uni-ac.gwdg.de</a>></span> wrote:<br><div class="gmail_extra"><div class="gmail_quote">
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-color:rgb(204,204,204);border-left-style:solid;padding-left:1ex">merged data are an old-fashiond left-over from days when disk space was<br>
an issue. It's a shame the PDB only allow merged data, otherwise one<br>
could much more easily retrieve data statistics and anomalous data from<br>
what has been submitted. I would have thought phenix is more<br>
sophisticated by merging internally.<br></blockquote><div><br></div><div>That is exactly what happens - and programs like phenix.merging_statistics and Xtriage will report Rsym, CC1/2, and friends. �The problem in this case was that when I modified the XDS reader to handle unmerged data, I forgot to change the way it deals with�<span style="font-family:arial,sans-serif;font-size:13px">FRIEDEL'S_LAW=TRUE. �This is now fixed, and the next nightly build should handle your file appropriately.</span></div>
<div><span style="font-family:arial,sans-serif;font-size:13px"><br></span></div><div><span style="font-family:arial,sans-serif;font-size:13px">PS. It's possible I'm still misunderstanding the meaning of�</span><span style="font-family:arial,sans-serif;font-size:13px">FRIEDEL'S_LAW=TRUE. �Under what circumstances does XDS output anomalous vs. non-anomalous data?</span></div>
<div><span style="font-family:arial,sans-serif;font-size:13px"><br></span></div><div><span style="font-family:arial,sans-serif;font-size:13px">PS #2: One of the many benefits of the mmCIF switch is that it should make deposition of unmerged data much easier. �(We don't have the tools to handle this yet, but we're working on it.)</span></div>
<div><span style="font-family:arial,sans-serif;font-size:13px"><br></span></div><div><span style="font-family:arial,sans-serif;font-size:13px">-Nat</span></div></div></div></div>