Hello again, I'm still seem to have a problem with merging these files. I tried this in my .params file but phenix can't use my test set, any suggestions appreciated? input { xray_data { file_name = ../testmtz.mtz labels = "I(+),SIGI(+),I(-),SIGI(-)" r_free_flags { file_name = ../SePeak.hkl label = TEST test_flag_value = 1 }} Sorry: R-free flags not compatible with F-obs array: missing flag for 2 F-obs selected for refinement. This appears to arise from the SePeak.hkl having Number of Miller indices: 9198 but the testmtz.mtz having Number of Miller indices: 9199 (where is the extra reflection coming from?) by converting the SePeak.hkl to an mtz and dumping, I get SePeak.hkl.mtz and testmtz.mtz label #valid %valid min max type H 9198 100.00% 0.00 14.00 H: index h,k,l K 9198 100.00% 0.00 10.00 H: index h,k,l L 9198 100.00% 0.00 135.00 H: index h,k,l hkl 9198 100.00% 0.00 1.00 I: integer H 9199 100.00% 0.00 14.00 H: index h,k,l K 9199 100.00% 0.00 10.00 H: index h,k,l L 9199 100.00% 0.00 135.00 H: index h,k,l I(+) 9199 100.00% -39.40 32280.10 K: I(+) or I(-) SIGI(+) 9199 100.00% -1.00 771.20 M: standard deviation I(-) 6529 70.98% -32.00 16383.20 K: I(+) or I(-) SIGI(-) 6529 70.98% 5.20 293.30 M: standard deviation Thanks Mark
Dear Mark,
I believe your could simply define explicitly the columns in your input .def file for phenix.refine, I have done so previously with great succes.
I guess the keywords you are looking for is: xray_data.file_name xray_data.labels xray_data.r_free_flags.file_name xray_data.r_free_flags.label
And phenix.refine should put it in a nice .mtz file for you :-)
Hope this helps.
Regards, Folmer
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