[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...?



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