[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:
phenix.reflection_file_editor
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.
-Nat
-------------------
Nathaniel Echols
Lawrence Berkeley Lab
510-486-5136
NEchols at lbl.gov
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