[phenixbb] xray and neutron joint refinement

amakal at chem.uw.edu.pl amakal at chem.uw.edu.pl
Thu Feb 14 11:29:39 PST 2013


I was attempting simultaneous x-ray and neutron refinement (5PTI from 
pdb, the neutron data are flagged there as FOBS-1).
Both x-ray and neutron data were deposited; however, only x-ray data 
were recognized by phenix.refine.
I worked around the problem by extracting neutron data into a separate 
.mtz file.
New R-free flags had to be generated for neutron data.

After the first refinement I ended up with xxx_data.mtz (attached), in 
which both Fobs and R-free flags for both x-ray and neutron data are 
However, phenix.refine GUI still does not recognize the 'neutron' part 
of the input.
In order to proceed with newly-generated r-free flags for neutrons I 
was forced to extract neutron data into separate file and neutron r-free 
flags into yet another separate file, read-in both additional files into 
the GUI and then specify from a drop-down menu what each of the files 

Is there any way for phenix to read in all four coefficients (Fobs, 
neutron Fobs and associated R-free flags) from a single mtz file?


Anna Makal

PS: I was using PHENIX dev-1280 version.
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