[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
718-430-8597
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