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Hi Stephen You just multiply the Uij values in the ANISOU record by 8pi^2/10000. This begs the question why you want the Bij values in the first place (since the Bij's don't correspond to any physical parameter)? Note that TLS parameters are on the same scale as U, not B. Cheers -- Ian 2011/10/13 Dr. STEPHEN SIN-YIN, CHUI <[log in to unmask]>: > Dear all, > > can anyone tell me how to obtain the B11, B22, B33 values? > After i performed the "anisotropic" refinement of the dataset at 1.6 A using > REFMAC5, i can't read these values from the output PDB. thanks > > stephen > > -- > Dr. Stephen Sin-Yin Chui (徐先賢) > Assistant Professor, > Department of Chemistry, > The University of Hong Kong, Pokfulam Road, > Hong Kong SAR, China. > Tel: 22415814 (Office), 22415818 (X-ray Diffraction Laboratory) >