[phenixbb] Merging low resolution mtz file with high resolution sca file with phenix_reflection_file_editor

Thomas C. Terwilliger terwilliger at lanl.gov
Wed Oct 13 03:34:11 PDT 2010


Hi PC,

The two methods will give related but not identical results.

If you say

phenix.autobuild data=solve_2.mtz hires_file=w1.sca  seq_file=seq.dat

then the file AutoBuild_run_1_/expts_fobs_phases_freeR_flags.mtz will
contain:
FP SIGFP from w1.sca, converted from intensities to amplitudes.
PHIB FOM HLA HLB HLC HLD from solve_2.mtz
FreeR_flags generated by phenix.refine

If you go to the GUI and use phenix.reflection_file_editor you can get a
similar result if you select

"all columns" from w1.sca, and select "edit arrays" and choose "output
reflections as" amplitudes"

and you select all the columns from solve_2.mtz EXCEPT FP SIGP

This will yield:

F+ SIGF+ F-SIGF-  from w1.sca
PHIB FOM HLA HLB HLC HLD from solve_2.mtz
FreeR_flags generated by phenix.refine (not identical to the ones above
from autobuild)

In your case as you are supplying anomalous data in w1.sca (I assume) it
may be easiest to let autobuild do it for you as it will merge the F+ and
F-  while the reflection file editor won't do that quite as easily.

All the best,
Tom T


>>
>> Hi,
>>
>> If I merge my low resolution mtz file with the high resolution sca file
with phenix.reflection_file_editor GUI,
>> is it the same as :
>>
>> Merge in hires data
>>
>>
>> phenix.autobuild data=solve_2.mtz hires_file=w1.sca  seq_file=seq.dat
in Phenix Autobuild?
>>
>> PC
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>>






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