[phenixbb] Cross Validation Reflection Set question

Nathaniel Echols nechols at lbl.gov
Sun Nov 6 16:38:39 PST 2011

On Sun, Nov 6, 2011 at 4:28 PM, Yuri <yuri.pompeu at ufl.edu> wrote:
> Here is the situation, I have data to 2 A.
> I refined the model to 3 A first with S.A.
> Now I want to use higher res data for the rest of refinement.
> My Rfree created in the first round when I only used data to 3A.
> Was Rfree set created using all the data or just up to 3A shell?
> or do I have to extend into higher res shells?

I just tried doing this, and it looks like the R-free flags will cover
the full resolution range, at least with the current code.  You can
verify this by running phenix.mtx.dump on the output MTZ file, or in
the GUI, click the magnifying glass icon next to the file name and it
will pop up an info panel.

> one caviot is I had twin law h,-k,-h-l enabled when they were created.

That shouldn't matter, as long as you told it to take lattice symmetry
into account when creating the flags (use_lattice_symmetry=True, which
is the default - I'm not sure why this is even optional).


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