[phenixbb] Refining Anomalous Groups

Nathaniel Echols nechols at lbl.gov
Mon Nov 19 21:52:48 PST 2012

On Mon, Nov 19, 2012 at 7:47 PM, Terwilliger, Thomas C <terwilliger at lanl.gov
> wrote:

> 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).

But doesn't AutoSol write another MTZ file that is anomalous?  In one of my
directories I have this:


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.)

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.

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.

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