[sharp-discuss] Problem with TaBr phasing
Thomas Krey
tkrey at pasteur.fr
Mon Apr 7 14:01:51 CEST 2014
Dear all,
I am currently trying to phase a structure at relatively low resolution using a TaBr cluster.
When using the SPHCLUSTER keyword to assign both the Ta and Br C-sites to the same G-site (example of the SIN file below) I get the following error message :
Here is a viw of the relevant part of the SIN file. Any help would be greatly appreciated !!!
G-SITES {
G-SITE-01 X 0.944 REFINE Y 0.329 REFINE Z 0.011 REFINE
G-SITE-02 X 1.096 REFINE Y 0.390 REFINE Z -0.057 REFINE
G-SITE-03 X 0.811 REFINE Y 0.016 REFINE Z 0.055 REFINE
G-SITE-04 X 0.983 REFINE Y 0.205 REFINE Z 0.011 REFINE
G-SITE-05 X 1.290 REFINE Y 0.439 REFINE Z -0.030 REFINE
G-SITE-06 X 1.319 REFINE Y 0.489 REFINE Z 0.004 REFINE
G-SITE-07 X 0.741 REFINE Y 0.072 REFINE Z 0.159 REFINE
G-SITE-08 X 1.383 REFINE Y 0.490 REFINE Z -0.070 REFINE
G-SITE-09 X 1.339 REFINE Y 0.575 REFINE Z -0.068 REFINE
G-SITE-10 X 1.345 REFINE Y 0.420 REFINE Z -0.137 REFINE
G-SITE-11 X 1.444 REFINE Y 0.509 REFINE Z -0.107 REFINE
G-SITE-12 X 1.086 REFINE Y 0.327 REFINE Z -0.233 REFINE
}
COMPOUND {
COMPOUND-TEXT {
native dataset (nat)
}
C-SITES {
}
CRYSTAL {
CRYSTAL-TEXT {
}
T-SITES {
}
WAVELENGTH {
WAVELENGTH-TEXT {
}
RESOLUTION 45.13 4.20
BATCH {
BATCH-TEXT {
}
SCAL_K 1.0 NOREFINE ESTIMATE
SCAL_B 0.0 NOREFINE NOESTIMATE
SCAL_B6_ADD 0.0 0.0 0.0 0.0 0.0 0.0 NOREFINE NOESTIMATE
NISO_BGLO 0.0 REFINE NOESTIMATE
NISO_CLOC 0.0 NOREFINE NOESTIMATE
NISO_BLOC 0.0 NOREFINE NOESTIMATE
NANO_BGLO 0.0 NOREFINE NOESTIMATE
NANO_CLOC 0.0 NOREFINE NOESTIMATE
NANO_BLOC 0.0 NOREFINE NOESTIMATE
HATOM_LABEL {
}
OBSFILE HAP2TaS20140404-unique.data.mtz
COLUMNS H=H K=K L=L FMID=FMIDnat SMID=SMIDnat
}
}
}
}
COMPOUND {
COMPOUND-TEXT {
derivative 1 (Ta_peak)
}
C-SITES {
C-SITE-01 G-SITE-01 Ta SPHCLUSTER Ta6Br12:Ta
C-SITE-02 G-SITE-02 Ta SPHCLUSTER Ta6Br12:Ta
C-SITE-03 G-SITE-03 Ta SPHCLUSTER Ta6Br12:Ta
C-SITE-04 G-SITE-04 Ta SPHCLUSTER Ta6Br12:Ta
C-SITE-05 G-SITE-05 Ta SPHCLUSTER Ta6Br12:Ta
C-SITE-06 G-SITE-06 Ta SPHCLUSTER Ta6Br12:Ta
C-SITE-07 G-SITE-07 Ta SPHCLUSTER Ta6Br12:Ta
C-SITE-08 G-SITE-08 Ta SPHCLUSTER Ta6Br12:Ta
C-SITE-09 G-SITE-09 Ta SPHCLUSTER Ta6Br12:Ta
C-SITE-10 G-SITE-10 Ta SPHCLUSTER Ta6Br12:Ta
C-SITE-11 G-SITE-11 Ta SPHCLUSTER Ta6Br12:Ta
C-SITE-12 G-SITE-12 Ta SPHCLUSTER Ta6Br12:Ta
C-SITE-13 G-SITE-01 Br SPHCLUSTER Ta6Br12:Br
C-SITE-14 G-SITE-02 Br SPHCLUSTER Ta6Br12:Br
C-SITE-15 G-SITE-03 Br SPHCLUSTER Ta6Br12:Br
C-SITE-16 G-SITE-04 Br SPHCLUSTER Ta6Br12:Br
C-SITE-17 G-SITE-05 Br SPHCLUSTER Ta6Br12:Br
C-SITE-18 G-SITE-06 Br SPHCLUSTER Ta6Br12:Br
C-SITE-19 G-SITE-07 Br SPHCLUSTER Ta6Br12:Br
C-SITE-20 G-SITE-08 Br SPHCLUSTER Ta6Br12:Br
C-SITE-21 G-SITE-09 Br SPHCLUSTER Ta6Br12:Br
C-SITE-22 G-SITE-10 Br SPHCLUSTER Ta6Br12:Br
C-SITE-23 G-SITE-11 Br SPHCLUSTER Ta6Br12:Br
C-SITE-24 G-SITE-12 Br SPHCLUSTER Ta6Br12:Br
}
CRYSTAL {
CRYSTAL-TEXT {
}
T-SITES {
T-SITE-01 {
C-SITE-01
HAT_OCC 1.00 REFINE
HAT_B 150.0 NOREFINE
HAT_B6_ADD 0.0 0.0 0.0 0.0 0.0 0.0 NOREFINE
}
T-SITE-02 {
C-SITE-02
HAT_OCC 0.93 REFINE
HAT_B 150.0 NOREFINE
HAT_B6_ADD 0.0 0.0 0.0 0.0 0.0 0.0 NOREFINE
}
T-SITE-03 {
C-SITE-03
HAT_OCC 0.91 REFINE
HAT_B 150.0 NOREFINE
HAT_B6_ADD 0.0 0.0 0.0 0.0 0.0 0.0 NOREFINE
}
T-SITE-04 {
C-SITE-04
HAT_OCC 0.46 REFINE
HAT_B 150.0 NOREFINE
HAT_B6_ADD 0.0 0.0 0.0 0.0 0.0 0.0 NOREFINE
}
T-SITE-05 {
C-SITE-05
HAT_OCC 0.46 REFINE
HAT_B 150.0 NOREFINE
HAT_B6_ADD 0.0 0.0 0.0 0.0 0.0 0.0 NOREFINE
}
T-SITE-06 {
C-SITE-06
HAT_OCC 0.41 REFINE
HAT_B 150.0 NOREFINE
HAT_B6_ADD 0.0 0.0 0.0 0.0 0.0 0.0 NOREFINE
}
T-SITE-07 {
C-SITE-07
HAT_OCC 0.39 REFINE
HAT_B 150.0 NOREFINE
HAT_B6_ADD 0.0 0.0 0.0 0.0 0.0 0.0 NOREFINE
}
T-SITE-08 {
C-SITE-08
HAT_OCC 0.28 REFINE
HAT_B 150.0 NOREFINE
HAT_B6_ADD 0.0 0.0 0.0 0.0 0.0 0.0 NOREFINE
}
T-SITE-09 {
C-SITE-09
HAT_OCC 0.24 REFINE
HAT_B 150.0 NOREFINE
HAT_B6_ADD 0.0 0.0 0.0 0.0 0.0 0.0 NOREFINE
}
T-SITE-10 {
C-SITE-10
HAT_OCC 0.24 REFINE
HAT_B 150.0 NOREFINE
HAT_B6_ADD 0.0 0.0 0.0 0.0 0.0 0.0 NOREFINE
}
T-SITE-11 {
C-SITE-11
HAT_OCC 0.22 REFINE
HAT_B 150.0 NOREFINE
HAT_B6_ADD 0.0 0.0 0.0 0.0 0.0 0.0 NOREFINE
}
T-SITE-12 {
C-SITE-12
HAT_OCC 0.21 REFINE
HAT_B 150.0 NOREFINE
HAT_B6_ADD 0.0 0.0 0.0 0.0 0.0 0.0 NOREFINE
}
T-SITE-13 {
C-SITE-13
HAT_OCC 1.00 REFINE
HAT_B 150.0 NOREFINE
HAT_B6_ADD 0.0 0.0 0.0 0.0 0.0 0.0 NOREFINE
}
T-SITE-14 {
C-SITE-14
HAT_OCC 0.93 REFINE
HAT_B 150.0 NOREFINE
HAT_B6_ADD 0.0 0.0 0.0 0.0 0.0 0.0 NOREFINE
}
T-SITE-15 {
C-SITE-15
HAT_OCC 0.91 REFINE
HAT_B 150.0 NOREFINE
HAT_B6_ADD 0.0 0.0 0.0 0.0 0.0 0.0 NOREFINE
}
T-SITE-16 {
C-SITE-16
HAT_OCC 0.46 REFINE
HAT_B 150.0 NOREFINE
HAT_B6_ADD 0.0 0.0 0.0 0.0 0.0 0.0 NOREFINE
}
T-SITE-17 {
C-SITE-17
HAT_OCC 0.46 REFINE
HAT_B 150.0 NOREFINE
HAT_B6_ADD 0.0 0.0 0.0 0.0 0.0 0.0 NOREFINE
}
T-SITE-18 {
C-SITE-18
HAT_OCC 0.41 REFINE
HAT_B 150.0 NOREFINE
HAT_B6_ADD 0.0 0.0 0.0 0.0 0.0 0.0 NOREFINE
}
T-SITE-19 {
C-SITE-19
HAT_OCC 0.39 REFINE
HAT_B 150.0 NOREFINE
HAT_B6_ADD 0.0 0.0 0.0 0.0 0.0 0.0 NOREFINE
}
T-SITE-20 {
C-SITE-20
HAT_OCC 0.28 REFINE
HAT_B 150.0 NOREFINE
HAT_B6_ADD 0.0 0.0 0.0 0.0 0.0 0.0 NOREFINE
}
T-SITE-21 {
C-SITE-21
HAT_OCC 0.24 REFINE
HAT_B 150.0 NOREFINE
HAT_B6_ADD 0.0 0.0 0.0 0.0 0.0 0.0 NOREFINE
}
T-SITE-22 {
C-SITE-22
HAT_OCC 0.24 REFINE
HAT_B 150.0 NOREFINE
HAT_B6_ADD 0.0 0.0 0.0 0.0 0.0 0.0 NOREFINE
}
T-SITE-23 {
C-SITE-23
HAT_OCC 0.22 REFINE
HAT_B 150.0 NOREFINE
HAT_B6_ADD 0.0 0.0 0.0 0.0 0.0 0.0 NOREFINE
}
T-SITE-24 {
C-SITE-24
HAT_OCC 0.21 REFINE
HAT_B 150.0 NOREFINE
HAT_B6_ADD 0.0 0.0 0.0 0.0 0.0 0.0 NOREFINE
}
}
Thanks a lot in advance
Best
Thomas
Dr. Thomas Krey
Institut Pasteur
Structural Virology Unit
25-28 Rue du Docteur Roux
75015 Paris
France
tkrey at pasteur.fr
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