[phenixbb] weird B factor refinement

Sebastiano Pasqualato sebastiano.pasqualato at GMAIL.COM
Thu Mar 24 06:48:49 PDT 2011


Hi all,
I am refining a structure and have turned on TLS refinement.
Since I have done this, I see a weird behavior in some sulphur atom's B factor, and their near atoms.
I paste below an example.
Has anybody else seen this? Looks like a bug...
Thanks a lot in advance,
ciao,
s

ATOM    655  N   PHE A  82      66.343 -40.145  -6.536  1.00 25.85           N
ANISOU  655  N   PHE A  82     3247   3386   3190    162    103    157       N
ATOM    656  CA  PHE A  82      65.631 -38.890  -6.206  1.00 23.86           C
ANISOU  656  CA  PHE A  82     2967   3126   2971    192    102    153       C
ATOM    657  C   PHE A  82      64.134 -39.032  -6.460  1.00 27.82           C
ANISOU  657  C   PHE A  82     3494   3640   3436    176    116    173       C
ATOM    658  O   PHE A  82      63.709 -39.388  -7.568  1.00 46.67           O
ANISOU  658  O   PHE A  82     5852   6065   5815    251    147    222       O
ATOM    659  CB  PHE A  82      66.174 -37.668  -6.970  1.00 14.67           C
ANISOU  659  CB  PHE A  82     1831   1971   1772    176    119    175       C
ATOM    660  CG  PHE A  82      65.501 -36.397  -6.574  1.00 25.83           C
ANISOU  660  CG  PHE A  82     3217   3375   3223    210    117    169       C
ATOM    661  CD1 PHE A  82      64.399 -35.932  -7.285  1.00 19.12           C
ANISOU  661  CD1 PHE A  82     2363   2528   2371    221    125    179       C
ATOM    662  CD2 PHE A  82      65.919 -35.707  -5.429  1.00 37.72           C
ANISOU  662  CD2 PHE A  82     4725   4876   4732    206    117    168       C
ATOM    663  CE1 PHE A  82      63.734 -34.784  -6.874  1.00 23.74           C
ANISOU  663  CE1 PHE A  82     2979   3122   2919    200    145    205       C
ATOM    664  CE2 PHE A  82      65.275 -34.544  -5.018  1.00 34.01           C
ANISOU  664  CE2 PHE A  82     4257   4438   4226    262    171    240       C
ATOM    665  CZ  PHE A  82      64.176 -34.080  -5.744  1.00 33.79           C
ANISOU  665  CZ  PHE A  82     4254   4389   4196    197    145    203       C
ATOM    666  N   CYS A  83      63.337 -38.791  -5.425  1.00 35.53           N
ANISOU  666  N   CYS A  83     4471   4615   4413    176    117    175       N
ATOM    667  CA  CYS A  83      61.879 -38.960  -5.524  1.00 55.90           C
ANISOU  667  CA  CYS A  83     7050   7200   6991    181    121    181       C
ATOM    668  C   CYS A  83      61.332 -37.537  -5.259  1.00 48.88           C
ANISOU  668  C   CYS A  83     6132   6340   6100    265    163    240       C
ATOM    669  O   CYS A  83      61.949 -36.777  -4.512  1.00 50.54           O
ANISOU  669  O   CYS A  83     6344   6544   6313    262    165    239       O
ATOM    670  CB  CYS A  83      61.343 -40.122  -4.596  1.00  2.87           C
ANISOU  670  CB  CYS A  83      332    481    275    174    114    172       C
ATOM    671  SG  CYS A  83      61.739 -41.776  -5.153  1.00212.79           S
ANISOU  671  SG  CYS A  83    26919  27069  26861    166    105    162       S
ATOM    672  N   ASP A  84      60.251 -37.131  -5.925  1.00 46.73           N
ANISOU  672  N   ASP A  84     5887   6042   5827    199    138    202       N
ATOM    673  CA  ASP A  84      59.894 -35.684  -6.003  1.00 53.97           C
ANISOU  673  CA  ASP A  84     6774   6990   6743    291    187    268       C
ATOM    674  C   ASP A  84      59.468 -34.966  -4.713  1.00 54.16           C
ANISOU  674  C   ASP A  84     6797   6968   6812    239    140    198       C
ATOM    675  O   ASP A  84      59.898 -33.835  -4.448  1.00 54.40           O
ANISOU  675  O   ASP A  84     6861   7005   6804    211    158    221       O
ATOM    676  CB  ASP A  84      58.829 -35.479  -7.062  1.00 52.17           C
ANISOU  676  CB  ASP A  84     6574   6736   6511    218    157    225       C
ATOM    677  CG  ASP A  84      59.320 -35.845  -8.416  1.00 59.41           C
ANISOU  677  CG  ASP A  84     7456   7647   7469    252    143    207       C
ATOM    678  OD1 ASP A  84      60.375 -35.284  -8.783  1.00 61.87           O
ANISOU  678  OD1 ASP A  84     7770   7956   7782    252    144    207       O
ATOM    679  OD2 ASP A  84      58.683 -36.697  -9.087  1.00 57.64           O
ANISOU  679  OD2 ASP A  84     7230   7428   7243    253    141    207       O


-- 
Sebastiano Pasqualato, PhD
Crystallography Unit
IFOM-IEO Campus
Cogentech - Consortium for Genomic Technologies
via Adamello, 16
20139 - Milano
Italy

tel +39 02 9437 5172
fax +39 02 9437 5990






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