On Mon, Nov 19, 2012 at 7:47 PM, Terwilliger, Thomas C <span dir="ltr"><<a href="mailto:terwilliger@lanl.gov" target="_blank">terwilliger@lanl.gov</a>></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">
I'm sorry, part of the problem is that autosol exptl_fobs_phases_freeR_flags_1.mtz file does not retain the anomalous information. This is now on my list be fixed (not quickly though because I will be able to do it only when I convert a whole lot of other things).<br>
</blockquote><div><br></div><div>But doesn't AutoSol write another MTZ file that is anomalous? In one of my directories I have this:</div><div><br></div><div>exptl_fobs_phases_freeR_flags_1_with_anom_data_with_hl_anom.mtz</div>
<div><br></div><div>which definitely has F+ and F-. (I'm not certain whether this actually appears in the GUI or not - if not, sorry, that's a bug. And it may not be propagated to other programs either, which could also be misleading.)</div>
<div><br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
So in your case the best thing is to run phenix.refine with your original mtz file. You can create a freeR set in the GUI.</blockquote><div><br></div><div>I wouldn't recommend creating a new test set - it is just as easy to combine the anomalous data from the original MTZ file with the R-free flags from exptl_fobs_phases_freeR_flags_1.mtz in the reflection file editor.</div>
<div><br></div><div>-Nat</div></div>