Hello Huw,
what happens when you remove the period '.' in the residue range description,
i.e., replace
RANGE 'B 3.' 'B 3.' P
with
RANGE 'B 3' 'B 3' P
?
Tim
On Thu, Jul 15, 2010 at 03:54:45PM +0100, Huw Jenkins wrote:
> Hi,
>
> I am currently refining some reasonably high (1.4-1.6 Å) resolution
> protein:RNA complex structures and was trying the approach described in
> Schwartz et al. Nat. Struct. Biol. 8 (2001) 761-765 where they divided each
> nucleotide into three TLS groups – the ribose, the phosphorus atom plus both
> nonesterified oxygens and the base.
>
> When I define a tlsin file that does this with the ribose, P OP1 and OP2, and
> base from 3 successive nucleotides everything seems to work fine so the
> groups are defined correctly. However when I divide a single nucleotide into
> 3 TLS groups only the first group has its origin calculated and actually has
> TLS parameters refined:
>
>
> TLS origin for group 1 -3.1622999 -6.9280601 -9.6330261
>
> TLS origin for group 2 0.0000000 0.0000000 0.0000000
>
> TLS origin for group 3 0.0000000 0.0000000 0.0000000
>
>
> TLS group 1:
>
> T tensor ( 1) = 0.046 0.115 0.103 -0.003 -0.008 0.087
> L tensor ( 1) = 1.341 1.887 5.684 0.509 -2.040 -0.436
> S tensor ( 1) = 0.015 0.015 -0.257 -0.220 -0.024 0.071 0.095
> 0.060
>
> TLS group 2:
>
> T tensor ( 2) = 0.031 0.031 0.031 0.000 0.000 0.000
> L tensor ( 2) = 0.000 0.000 0.000 0.000 0.000 0.000
> S tensor ( 2) = 0.000 0.000 0.000 0.000 0.000 0.000 0.000
> 0.000
>
> TLS group 3:
>
> T tensor ( 3) = 0.031 0.031 0.031 0.000 0.000 0.000
> L tensor ( 3) = 0.000 0.000 0.000 0.000 0.000 0.000
> S tensor ( 3) = 0.000 0.000 0.000 0.000 0.000 0.000 0.000
> 0.000
>
>
> An excerpt from my tlsin is below:
>
> TLS
> RANGE 'B 3.' 'B 3.' P
> RANGE 'B 3.' 'B 3.' O1P
> RANGE 'B 3.' 'B 3.' O2P
>
> TLS
> RANGE 'B 3.' 'B 3.' C1*
> RANGE 'B 3.' 'B 3.' C2*
> RANGE 'B 3.' 'B 3.' C3*
> RANGE 'B 3.' 'B 3.' C4*
> RANGE 'B 3.' 'B 3.' C5*
> RANGE 'B 3.' 'B 3.' O2*
> RANGE 'B 3.' 'B 3.' O3*
> RANGE 'B 3.' 'B 3.' O4*
>
>
> TLS
> RANGE 'B 3.' 'B 3.' N1
> RANGE 'B 3.' 'B 3.' C2
> RANGE 'B 3.' 'B 3.' O2
> RANGE 'B 3.' 'B 3.' N3
> RANGE 'B 3.' 'B 3.' C4
> RANGE 'B 3.' 'B 3.' O4
> RANGE 'B 3.' 'B 3.' C5
> RANGE 'B 3.' 'B 3.' C6
>
> I guess I've got the syntax of the tlsin file wrong? Any suggestions for
> what's wrong would be much appreciated!
>
> Thanks,
>
>
> Huw
>
>
>
> --
> Dr Huw Jenkins
> Astbury Centre for Structural Molecular Biology
> University of Leeds
--
--
Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen
GPG Key ID = A46BEE1A
signature.asc
Description: Digital signature
