Dear Pavel Thank you for the quick response. After reading this paper and some of its references, I suppose that Phenix.refine automatically restraint the anisotropic B-factor calculation. However, I want to restraint it more because certain atoms have very long small ellipsoids and atoms in some tyrosine rings are moving in different directions. Is there a way to play with the restraints manually? Kind regards 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 ________________________________ Van: Pavel Afonine [[email protected]] Verzonden: dinsdag 24 juni 2014 14:31 Aan: Elke De Zitter; [email protected] Onderwerp: Re: [phenixbb] Anisotropic B-factor restraints 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 _______________________________________________ phenixbb mailing list [email protected]mailto:[email protected] http://phenix-online.org/mailman/listinfo/phenixbb