[phenixbb] WAS: changing TLS groups mid refinement

Ed Pozharski epozh001 at umaryland.edu
Mon May 17 15:18:18 PDT 2010

On Mon, 2010-05-17 at 17:37 -0400, Phil Jeffrey wrote:
> Demonstrate that the way that phenix.refine, as currently
> implemented, 
> inappropriately throws away weak data is never potentially
> deleterious 
> to the quality of a protein structure model.


I have always used denzo/scalepack, and then scalepack2mtz to
convert .sca file to .mtz file.  So my data is always processed
according to French&Wilson.

Now from what you are saying I understand that there is some possibility
to get into using non-truncated data with phenix?  And not only that, it
seems to be the default?

I suspect that French&Wilson statistics is actually applied by phenix
internally if the supplied mtz-file only has intensities.  If that is
not the case, the problem is more serious than I thought.  Otherwise it
would take deliberate user effort to get into trouble, since
TRUNCATE=YES is the default of the corresponding CCP4 program.


"I'd jump in myself, if I weren't so good at whistling."
                               Julian, King of Lemurs

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