REMARK 3 OVERALL ANISOTROPIC B VALUE.

From: Dr. STEPHEN SIN-YIN, CHUI <chuissy@hkucc.hku.hk>
Date: 2011/10/13
To: CCP4BB@jiscmail.ac.uk


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,


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From: Ian Tickle

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