Dear Ralf, I too have experienced this issue many times before. My .mtz files were generated through the ccp4i "import merged data" tab (default parameters), after the data were processed with scalepack. Letting phenix use the .sca file instead overcomes this but this is not an ideal situation for cross-compatibility between different programs. Cheers Rupert Russell Ralf W. Grosse-Kunstleve wrote:
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 _______________________________________________ phenixbb mailing list [email protected] http://www.phenix-online.org/mailman/listinfo/phenixbb