[phenixbb] TLS question

Jeffrey Chao jchao at aecom.yu.edu
Tue Jan 27 07:10:49 PST 2009

hello all-
i apologize if this question has previously been posted, but i was not  
able to track down an answer by google.  i am refining a 2.75A  
structure that has three copies of the protein in the asu with phenix  
1.4-3 and using NCS with each chain as an NCS group.  after molecular  
replacement, i set all of the b-factors to the wilson b-factor and  
then performed four different refinements:
grouped b-factor (1 group per residue)	: Rwork 22.6 	Rfree 27.0
individual b-factor					: Rwork 21.4	Rfree 26.6
grouped b + tls (						: Rwork 21.9 Rfree 25.2
individual + tls						: Rwork 21.2 Rfree 24.8
i defined the tls groups with the following:
adp {
     tls = chain A
     tls = chain B
     tls = chain C
after grouped b-factor the atoms of each residue all have the same b- 
factor as i expected. after grouped b-factor+tls, however, each atom  
of a residue has a unique b-factor, which i did not expect.  i realize  
that this confusion is likely caused by me not fully understanding how  
tls refinement is implemented.  if someone could explain this to me, i  
will be able to sleep better.  thank you for your time, jeff

Jeffrey Chao, PhD
1300 Morris Park Ave
ASB-Golding 601
Bronx NY 10461
jchao at aecom.yu.edu

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