Re: [ccp4bb] negative difference density in protein interiors

2009-05-08 Thread Clemens Vonrhein
Dear Laurie,

On Thu, May 07, 2009 at 04:29:40PM -0400, Laurie Betts wrote:
 Specifically, hemoglobin, in original PHASER (unrefined) solution DELFWT 
 an continuing to show up in refined
 DELFWT coefficients.  But I have seen it in other cases too.

 What does it mean?

It tells you to 'take something out' of your model. And your model
consists of the atoms you placed (PDB file) and the bulk
solvent.

Since there aren't any atoms there I would guess it is the
bulk-solvent masking that is wrong there: it puts bulk solvent in
places where there should be nothing.

So you need to tell the program to include this region into the mask
used for the bulk solvent correction.

Cheers

Clemens


 Thanks


 Laurie Betts
 University of Pittsburgh
 X-ray Crystallography Facility Manager
 Department of Structural Biology
 3501 Fifth Avenue,
 Pittsburgh, PA 15260
 412-383-5839
 lab...@pitt.edu

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[ccp4bb] negative difference density in protein interiors

2009-05-07 Thread Laurie Betts
Specifically, hemoglobin, in original PHASER (unrefined) solution  
DELFWT an continuing to show up in refined

DELFWT coefficients.  But I have seen it in other cases too.

What does it mean?

Thanks


Laurie Betts
University of Pittsburgh
X-ray Crystallography Facility Manager
Department of Structural Biology
3501 Fifth Avenue,
Pittsburgh, PA 15260
412-383-5839
lab...@pitt.edu