[phenixbb] Autobuild confrusion...which files to use?

[Nathaniel Echols]

On Tue, May 4, 2010 at 10:30 AM, Carl Carruthers <caxrl at hotmail.com> wrote:

>  using the GUI, i ran AutoMR and got several files, then hit the "Run
> AutoBuild" button.  When the AutoBuild panel came up, it automatically
> loaded three files from the AutoMR run: the original .mtz used in the AutoMR
> with Data Type as "X-ray data;" MR.mtz with Data Type as "Map Coeffs."; and
> MR.pdb with Data Type as "Start Model."
>
> my question is:  AutoMR lists the file MR.mtz as the Data type "Phased
> Data."  the AutoMR run also created a file named MR.MAP_coeffs.mtz with Data
> Type as "Map Coefficients."  Why did AutoBuild load MR.mtz as the "Map
> Coeff" instead of the MR.MAP_coeffs.mtz file as the "Map Coeffs?"  which
> should i use?
>

I think the map coefficients file is just a subset of the data in MR.mtz.
 The main differences in the map file are that the resolution limit used in
MR is applied to the entire file including HKL indices, and the PHI column
is renamed.  I assume this was done for the benefit of some external
program.  I'm not sure if any starting map coefficients are necessary for
AutoBuild in this case since the resolution may be limited and the model is
provided anyway - it is possible that the GUI is misleading you.  Hopefully
Tom and/or Randy can clarify.  If you don't get good results from AutoBuild
using the default inputs, I would definitely recommend removing MR.mtz and
re-trying.

-Nat
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