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CCP4BB  October 2009

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Subject:

Update: "Summary for "Anisotropic Diffraction In Refinement" question

From:

Justin Hall <[log in to unmask]>

Reply-To:

Justin Hall <[log in to unmask]>

Date:

Tue, 6 Oct 2009 13:00:37 -0700

Content-Type:

text/plain

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text/plain (46 lines)

Dear All;

With regards both to my original question and the recent question by  
Katja Schleider, I have been told by Mike Sawaya that he has just  
implemented an option for inputting the B-factor's of your choice to  
his server (http://www.doe-mbi.ucla.edu/~sawaya/anisoscale/). This  
option allows for an aniostropic resolution limit and no change to the  
user's Fo's if desired.

Katja, my personal solution had been to impose an elliptical  
resolution limit to minimize the amount of erroneous data (see below)  
though that comes with some caveats as described below:

> From my original summary:
Application of a elliptical resolution boundary is justified because  
the resolution boundary from common integration programs (Denzo and  
Mosflm for example) is spherical where diffraction for anisotropic  
data is ellipsoidal. A spherical boundary would result in the  
inclusion of numerous poorly measured reflections in the higher  
resolution shells which effectively makes these data more noisy.  
Imposing an ellipsoidal resolution boundary is equivalent to removing  
noise from the higher resolution bins and is simply the anisotropic  
equivalent of the normal resolution limit truncation.

> from Peter Zwart
Hi Justin,

Please be careful in interpreting maps from elliptically truncated  
maps, there is a potential for introducing some bias. In Refmac (as  
well and Phenix) maps are produced that fill in missing amplitudes  
with DFcalc. When your mtz file contains only a small fraction of  
miller indices in the highest (spherical) shell, all the missing  
reflections will be assigned DFcalc. Depending on your anisotropy,  
this can be a significant number of reflections.

I'm not sure how serious this issue is, but it might be worthwhile  
checking the 'unfilled' maps as well (both phenix.refine and Refmac  
allow you to compute these).

HTH

Peter


I hope this helps, good luck Katja.

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