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[ccp4bb] Refmac 5.4.0066 versus Refmac 5.4.0034
 

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CCP4bb <-- 2007 <-- December 2007 <-- 31 December 2007
Previous message:
Subject: Re: Crystallographic Experiment with NADH and a Flavoprotein
From: Juan Sanchez Weatherby weatherby {- at -} EMBL {- dot -} FR
Date: 2007-12-31 		Next message:
Subject: Plz suggest me
From: "Md {- dot -} Imtiyaz Hassan" imtaiyazh {- at -} YAHOO {- dot -} CO {- dot -} UK
Date: 2008-01-01


Subject: Refmac 5.4.0066 versus Refmac 5.4.0034
From: Mark A Saper saper {- at -} UMICH {- dot -} EDU
Date: 2007-12-31
Hi,

Well, I guess one shouldn't change versions of refmac in the middle
of a structure refinement. What are the major differences between .
0034 and .0066 ? I noted that form factors for the Se atom have
changed dramatically even though I'm using the same " anom formfactor
SE -8.13 5.05 " command. Is this because the program is now using
the wavelength on the .MTZ file ?

with .0034:

SE 8.8706 2.4098 5.8196 0.2726 3.9731 15.2372
4.3543 43.8163 2.8409

with .0066:

SE 8.8706 2.4098 5.8196 0.2726 3.9731 15.2372
4.3543 43.8163 2.8409

The other major difference is that explicit weight that I was using =
0.25 is weighting the geometry much more in .0066 compared with .
0034. Also the refinement is not as well behaved as it was in 0.0034.

What has really changed?

Mark

_________________________________
Mark A. Saper, Ph.D.
Associate Professor, Biophysics and Department of Biological Chemistry
University of Michigan
3040 Chemistry Building
930 N University Ave
Ann Arbor MI 48109-1055

saper@umich.edu phone (734) 764-3353 fax (734)
764-3323 Research summary


CCP4bb navigation

CCP4bb <-- 2007 <-- December 2007 <-- 31 December 2007
Previous message:
Subject: Re: Crystallographic Experiment with NADH and a Flavoprotein
From: Juan Sanchez Weatherby weatherby {- at -} EMBL {- dot -} FR
Date: 2007-12-31 		Next message:
Subject: Plz suggest me
From: "Md {- dot -} Imtiyaz Hassan" imtaiyazh {- at -} YAHOO {- dot -} CO {- dot -} UK
Date: 2008-01-01


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