[phenixbb] TLS refinement

[Reza Khayat]

Hi,


I'm having difficulty with performing TLS refinement on a highly symmetric system. The difference between the R_work and R_free increases with TLS refinement (16.5/21.4 changes to 14.4/22.2). The TLS tensors for some of the group are not sensible (if I understand the literature correctly) -there are some negative numbers for the T and L tensors (see below). The TLS groups were identified with phenix.find_tls_groups. Any suggestions would be appreciated.


REMARK   3    SELECTION: chain 'A' and (resid   38  through   68 )

REMARK   3    ORIGIN FOR THE GROUP (A):  56.6459 -23.5648 -59.0695

REMARK   3    T TENSOR

REMARK   3      T11:   0.2105 T22:   0.2895

REMARK   3      T33:   0.0962 T12:   0.0829

REMARK   3      T13:   0.0473 T23:   0.0007

REMARK   3    L TENSOR

REMARK   3      L11:   0.0446 L22:   0.0120

REMARK   3      L33:   0.0096 L12:   0.0246

REMARK   3      L13:   0.0209 L23:   0.0106

REMARK   3    S TENSOR

REMARK   3      S11:   0.0228 S12:  -0.0268 S13:  -0.0023

REMARK   3      S21:  -0.0507 S22:   0.0526 S23:  -0.0287

REMARK   3      S31:  -0.0296 S32:  -0.0137 S33:   0.0534?


The data set is complete at 2.3Å resolution and there are no strange crystal phenotypes.


Best wishes,
Reza


Reza Khayat, PhD
Assistant Professor
City College of New York
Department of Chemistry
New York, NY 10031
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