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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