[phenixbb] question about rfree flag transfer

Nathaniel Echols NEchols at lbl.gov
Wed Sep 23 15:09:25 PDT 2009

On Sep 23, 2009, at 3:01 PM, crystallogrphy wrote:
> I know one strategy if the data file is in CNS format. That is, use  
> DATAMAN to transfer the flags and generate new test set flags in the  
> high resolution range: 3.7-3.4A. However, when I convert the format  
> by phenix.reflection_file_converter, it fails:
> phenix.reflection_file_converter exptl_fobs_phases_freeR_flags.mtz -- 
> cns=exptl_fobs_phases_freeR_flags.cv --label="PHIM" -- 
> label="FP,SIGFP" --label="FOMM" --label="FreeR_flag" --label="FC"
> I also tried mtz2various in CCP4i, the resulting hkl file does not  
> have rfree flags at all.
> Does anyone know who to convert the  
> exptl_fobs_phases_freeR_flags.mtz into cns format or simple transfer  
> the flags by phenix?

In theory:


In practice: it will work best if you just use MTZ format for  
everything.  You will need at least the most recent released installer  
(1.4-162) for this; there may still be some bugs in that version of  
the program.  If it doesn't work for your files, I'll see if I can fix  
it - I'd like to make it as robust as possible.


Nathaniel Echols
Lawrence Berkeley Lab
NEchols at lbl.gov

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