[phenixbb] mlhl refinement

Florian Schmitzberger schmitzberger at crystal.harvard.edu
Mon Sep 27 14:32:30 PDT 2010

Dear All,

I am running Phenix version 1.6.4.-486 on imac. I just wanted to  
refine (phenix.refine) a model with MLHL target and experimental phase  
information. Strange thing is when I load the mtz file, as written out  
from Phenix Autosol (overall_best_denmod_map_coeffs.mtz) into the GUI,  
the Phenix refine GUI does not seem to any phase information. Only  
picks up FP and SIGFP labels; but not the Hendrickson-Lattman  
coefficients, which are present. The following message comes up when I  
try to chose mlhl refinement: " You have selected 'mlhl' as the  
refinement target, but no experimental phases were supplied. If you  
wish to use phase restraints in refinement, please add or select  
experimental phases, or choose another target function". I guess it is  
not such a major problem as I can save the .eff file and manually edit  
it to include the HL coefficients and then run Phenix (as long as  
Phenix then recognizes them from the mtz file).

I would also like to refine f' and f'', as the data are from a  
selenomethionine derivatized protein. From what I can see the default  
in Phenix.Autosol seems to be not to keep the F+/- and Dano labels for  
the output mtz file? So I suppose I do need to provide the initial mtz  
file or is there a way to change the output options for the  
coefficients in Phenix Autosol?



Florian Schmitzberger
Biological Chemistry and Molecular Pharmacology
Harvard Medical School
250 Longwood Avenue, SGM 130
Boston, MA 02115, US
Tel: 001 617 432 5602

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