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Re: [ccp4bb] Refmac 5.4.0066 versus Refmac 5.4.0034
 

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CCP4bb <-- 2008 <-- January 2008 <-- 02 January 2008
Previous message:
Subject: postdoctoral position
From: Olga {- dot -} Mayans {- at -} UNIBAS {- dot -} CH Olga {- dot -} Mayans {- at -} UNIBAS {- dot -} CH
Date: 2008-01-02 		Next message:
Subject: Re: Refmac 5.4.0066 versus Refmac 5.4.0034
From: Garib Murshudov garib {- at -} YSBL {- dot -} YORK {- dot -} AC {- dot -} UK
Date: 2008-01-02


Subject: Re: Refmac 5.4.0066 versus Refmac 5.4.0034
From: Ethan Merritt merritt {- at -} U {- dot -} WASHINGTON {- dot -} EDU
Date: 2008-01-02
On Tuesday 01 January 2008 06:40, Mark A Saper wrote:
>
> 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

The first coefficient here is wrong.

> with .0066:
>
> SE 17.0006 2.4098 5.8196 0.2726 3.9731 15.2372
> 4.3543 43.8163 -11.7969

These are the values given for a1, b1, ... a4, b4 in Table 6.1.1.4
of International Tables for Crystallography Volume C (1995).

The value of c (-11.7969) corresponds to an f' value of
-14.6378 (= -11.7969 - 2.8409)

This could only be possible at the inflection point of the Se
anomalous scattering curve, and only for a beam with a very narrow
bandwidth. Current generation beamlines more typically yield an
effective f' of -5e to -10e in practice.

--
Ethan A Merritt Courier Deliveries: 1959 NE Pacific
Dept of Biochemistry
Health Sciences Building
University of Washington - Seattle WA 98195-7742

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CCP4bb <-- 2008 <-- January 2008 <-- 02 January 2008
Previous message:
Subject: postdoctoral position
From: Olga {- dot -} Mayans {- at -} UNIBAS {- dot -} CH Olga {- dot -} Mayans {- at -} UNIBAS {- dot -} CH
Date: 2008-01-02 		Next message:
Subject: Re: Refmac 5.4.0066 versus Refmac 5.4.0034
From: Garib Murshudov garib {- at -} YSBL {- dot -} YORK {- dot -} AC {- dot -} UK
Date: 2008-01-02


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