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 [email protected]