[phenixbb] Autobuild confrusion...which files to use?
Thomas C. Terwilliger
terwilliger at lanl.gov
Tue May 4 12:08:48 PDT 2010
Yes, as Nat points out the two files contain the same data;
MR.MAP_coeffs.mtz has extracted 2 columns of data from MR.1.mtz and
relabeled columns. Both should contain all data (regardless of the
resolution limit used in MR).
In autobuild it is useful to provide a starting map from phaser with
sigmaA-weighted coefficients; however if you skip that input then
autobuild will generate a starting map from the model (using a slightly
different algorithm) with resolve.
All the best,
>> On Tue, May 4, 2010 at 10:30 AM, Carl Carruthers <caxrl at hotmail.com>
>>> 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
>>> with Data Type as "X-ray data;" MR.mtz with Data Type as "Map Coeffs.";
>>> 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
>>> 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
>> 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
>> provided anyway - it is possible that the GUI is misleading you.
>> Tom and/or Randy can clarify. If you don't get good results from
>> using the default inputs, I would definitely recommend removing MR.mtz and
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