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[ccp4bb] TLSANL total B factor question
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CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999
Previous message:
Subject: Hope for breakthroughs
From: Jürgen_Bosch jubosch {- at -} JHSPH {- dot -} EDU
Date: 2010-05-21		Next message:
Subject: Re: TLSANL total B factor question
From: Ethan Merritt merritt {- at -} U {- dot -} WASHINGTON {- dot -} EDU
Date: 2010-05-21


Subject: TLSANL total B factor question
From: Shiva Kumar shiva {- dot -} kumar {- at -} NUS {- dot -} EDU {- dot -} SG
Date: 2010-05-21

Dear Crystallographers

I am trying to print out my total B factors using TLSANL (version: 6.1) in CCP4- 6.1.1. My TLSANL’s input file.pdb is coming from refmac (version: 5.5.0072) using the TLS & restraint refinement option and isotropic B factors. The TLSANL’s output file.pdb contains the following ATOM and ANISOU records as an example.

REMARK 3 TLS DETAILS
REMARK 3 NUMBER OF TLS GROUPS : 2
REMARK 3 ATOM RECORD CONTAINS SUM OF TLS AND RESIDUAL B FACTORS
REMARK 3 ANISOU RECORD CONTAINS SUM OF TLS AND RESIDUAL U FACTORS

ATOM 88 C ASN A 14 0.748 -5.841 -6.258 1.00 35.84 C
ANISOU 88 C ASN A 14 5335 4549 3734 0 0 0 C
ATOM 89 O ASN A 14 0.807 -6.941 -6.845 1.00 35.04 O
ANISOU 89 O ASN A 14 5229 4375 3709 0 0 0 O


I am not able to understand why my ANISOU record contains ‘0 0 0’ for the anisotropic component. Something is not correct and I'm not sure why I am not able to print out my total B factors.

I would appreciate it if someone could tell me what is going wrong and how can I print my total B factors.


Thanks
Regards
Shiva Kumar

CCP4bb navigation

CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999
Previous message:
Subject: Hope for breakthroughs
From: Jürgen_Bosch jubosch {- at -} JHSPH {- dot -} EDU
Date: 2010-05-21		Next message:
Subject: Re: TLSANL total B factor question
From: Ethan Merritt merritt {- at -} U {- dot -} WASHINGTON {- dot -} EDU
Date: 2010-05-21
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