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

Hi Carl, 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, Tom T

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On Tue, May 4, 2010 at 10:30 AM, Carl Carruthers wrote:

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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 _______________________________________________ phenixbb mailing list [email protected] http://phenix-online.org/mailman/listinfo/phenixbb