[phenixbb] merging in hires data in AutoBuild

Desiree Ho-Chi Fong, Ms desiree.fong at mail.mcgill.ca
Mon Mar 26 13:39:14 PDT 2012

Hello all,

I am using PHENIX 1.7.3-928 and I am trying to merge a high resolution native data set with a MAD data set in AutoBuild.

I have run AutoBuild through the GUI as well as on the command line. Here is the command I used:
phenix.autobuild data=AutoSol_run_1_/exptl_fobs_phases_freeR_flags_1.mtz hires_file=hires.mtz model=AutoSol_run_1_/overall_best.pdb rebuld_in_place=True

The data file, exptl_fobs_phases_freeR_flags.mtz from AutoBuild only includes data to the resolution of the MAD data set.  The higher resolution native data was not incorporated  into this mtz file.

Looking at the log file, the hires data was merged with expel_fobs_phases_freeR_flags_1.mtz from AutoSol (with AutoBuild after) and followed by anisotropy correction.  This was then used for density modification.  However, the high resolution data was never included in the mtz file for refinement in AutoBuild.

My understanding is that if hires data is specified in AutoBuild, the phases would be extended and included in map calculation as well as subsequent refinement.  The output exptl_fobs_phases_freeR_flags.mtz from AutoBuild would also include the hires data for subsequent refinement.  Is this correct?

Thank you for your help.

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