[phenixbb] question about rfree flag transfer

crystallogrphy qunwan1 at gmail.com
Wed Sep 23 15:01:20 PDT 2009

I have built a model against a 3.7A data set by AutoBuild. The resulting
model is  overall_best.pdb. The data with the rfree test flags is
Later on, I got a 3.4A data, which is isomorphous with the 3.7A data. Now I
want to transfer the rfree flag from the 3.7A to 3.4A data for refinement.

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"

However, the resulting data does not have any FP, SIGFP, and FreeR flags.
{ file: exptl_fobs_phases_freeR_flags.cv.cns }
{ sg=C2 a=175.385 b=102.472 c=92.057 alpha=90 beta=111.312 gamma=90 }
{ source of data: exptl_fobs_phases_freeR_flags.mtz:FC }
INDEx 0 0 5 DATA= 0
INDEx 0 0 7 DATA= 0
INDEx 0 0 8 DATA= 0
INDEx 0 0 9 DATA= 0
INDEx 0 0 10 DATA= 0
INDEx 0 0 11 DATA= 0
INDEx 0 0 12 DATA= 0
INDEx 0 0 13 DATA= 0

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?
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://phenix-online.org/pipermail/phenixbb/attachments/20090923/5456995b/attachment-0003.htm>

More information about the phenixbb mailing list