11 Mar
2010
11 Mar
'10
3:03 p.m.
Hi Scott,
I have an mtz file that has:
I-obs SIGI-obs F-obs SIGF-obs
I want phenix.refine to use F-obs and SIGF-obs, but even though I provide : labels = "F-obs,SIGF-obs"
by default phenix.refine takes I-obs,SIGI-obs. You need to tell phenix.refine explicitly that you want to use F-obs,SIGI-obs.
I think phenix.refine is seeing the I-obs,SIGI-obs and recalculating the structure factors from those values instead of using the Fs that I provide in the mtz.
Yes, this is what it does.
Other than stripping the I-obs,SIGI-obs from the input mtz, is there a way to force phenix to use my structure factors?
Yes, specify them explicitly: input.xray_data.labels="F-obs" Let me know if you have any problem or questions! Pavel.