[phenixbb] refine : peculiar TLS tensors
Bryan Lepore
bryanlepore at gmail.com
Wed Oct 20 11:30:46 PDT 2010
Hi Sacha,
( appreciate the off-list info )
thanks for the correction - that makes sense.
let me try a simpler question : do the TLS results need to be
transformed or scaled somehow so they are on the same basis as the
ones from refmac/tlsanl/anisoanl (i know this is partially a ccp4
question)? AFAIK the L and non-interecting S axes are scaled relative
to the mean-squared amplitudes.
i.e. i cannot explain why i can see e.g. a clear libration or
non-intersecting screws from the other programs, but not from phenix.
maybe consider this tlsanl output from (practically) the same input:
phenix :
TLS
RANGE 'A 245.' 'A 252.' ALL
ORIGIN 14.019 -10.476 -35.068
T 0.2961 0.2533 0.2969 -0.0097 0.0111 0.0205
L 0.0006 0.0005 0.0006 0.0006 -0.0002 -0.0001
S 0.0058 -0.0026 -0.0027 0.0035 -0.0017 0.0011 -0.0052 0.0027
TLS CENTRE OF REACTION WRT ORTHOGONAL AXES (A) :
-606.636-734.593 -54.324
refmac :
TLS
RANGE 'A 245.' 'A 252.' ALL
ORIGIN 14.019 -10.476 -35.068
T 0.4974 0.0372 0.3453 0.0674 0.2984 0.0431
L 21.5463 29.5753 20.7545 39.3304 9.2958-11.5975
S 0.6432 1.0787 -0.1449 1.2672 2.1065 1.5489 -1.1854 -0.0349
TLS CENTRE OF REACTION WRT ORTHOGONAL AXES (A) : 13.571
-13.884 -36.275
-bryan
p.s: new subscription address : slow to appear on bulletin board...?
More information about the phenixbb
mailing list