[phenixbb] Anisotropic B-factor restraints

[Pavel Afonine]

Hi Elke,

phenix.refine uses similarity restraints on anisotropic ADPs as 
described here:

http://journals.iucr.org/d/issues/2012/04/00/ba5180/ba5180.pdf

Pavel

On 6/24/14, 5:03 AM, Elke De Zitter wrote:
> Dear All
>
> I'm refining a protein structure with a resolution of 1.25 A, using 
> Phenix GUI version 1.9. I am refining the B-factors for the protein 
> atoms anisotropic and those for the water molecules isotropic. How can 
> I restrain the anisotropic B-factors so that bonded atoms have similar 
> ellipsoids (like the SIMU and DELU commands in Shelx making the atoms 
> moving similarly in direction and amount)?
>
> Thanks
> Elke
>
> Elke De Zitter
>
> PhD student, KU Leuven
>
> Biochemistry, Molecular and Structural Biology
>
> Celestijnenlaan 200f - bus 2404, 3001 Leuven
>
> Room 00.84, +32 16 3 26530
>
>
>
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