[phenixbb] phenix.model_vs_data TLS and ANISOU records questions

zhangh1 at umbc.edu zhangh1 at umbc.edu
Fri Apr 1 11:15:08 PDT 2011


Hi,

In phenix.model_vs_data, a special handling of ANISOU records and TLS
parameters were mentioned in
"http://scripts.iucr.org/cgi-bin/paper?he5476". My understanding is the
following and pls let me know if I am wrong:

************
(1) In TLS, some programs output a PDB with ANISOU including only TLS
B-factor (case A), and other programs output a PDB with ANISOU including
both TLS and residual B-factor (case B).

(2) In the former case (A), the ANISOU B will be added to the residual B;
The later case (B) is straightforward. (Both will be tried and lowest
R/Rfree will be used)

(3) In the former case (A), if ATOM B records contain both TLS (isotropic
conversion) and residual B, TLS-isotropic B will be substracted from ATOM
B records. The later case (B) is straightforward. (Both will be tried and
lowest R/Rfree will be used)

*************

Pls let me know if I am wrong somewhere. Thanks a lot!

Best Regards, Hailiang



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