[phenixbb] Completeness issue by phenix

Ralf W. Grosse-Kunstleve rwgk at cci.lbl.gov
Mon Dec 15 09:59:12 PST 2008


Hi YoungJin,

I suspect phenix.refine decided your mtz file contains anomalous data
when you actually have non-anomalous data. Could you look in the
phenix.refine output for something like this:

================================== X-ray data =================================

F-obs:
  1yjp.mtz:FOBS_X,SIGFOBS_X

R-free flags:
  1yjp.mtz:R-free-flags

Miller array info: 1yjp.mtz:FOBS_X,SIGFOBS_X
Observation type: xray.amplitude
Type of data: double, size=495
Type of sigmas: double, size=495
Number of Miller indices: 495
Anomalous flag: False
                ^^^^^
                in particular here

If you see "Anomalous flag: True" try adding this to the phenix.refine
command line:

  xray_data.force_anomalous_flag_to_be_equal_to=False

Let me know if this doesn't help.
If it does help, I'd be interested to know how the .mtz file was
generated.

Ralf



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