In any polar space group, and P63 is one, for the first translation the
translation coordinate(here Z) is indeterminate - and so the Phaser
authors have let it defaul to 0.00. (It could just as well be any thing
else..)
However once one molecule is fixed, the 2nd, 3rd, etc ones will have a
defined Z coordinate.
Eleanor
zzj wrote:
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Hellow everyone,
I am doing MR in phaser. My spacegroup is p63. I expect 4 molecules
in ASU.
The MR_FRF peaks seem not bad:
SOLU TRIAL ENSEMBLE hgl EULER 18.943 154.679 344.874 ZSCORE 4.51
SOLU TRIAL ENSEMBLE hgl EULER 12.680 133.559 318.071 ZSCORE 4.09
SOLU TRIAL ENSEMBLE hgl EULER 56.892 131.004 329.690 ZSCORE 4.07
SOLU TRIAL ENSEMBLE hgl EULER 42.074 104.646 182.842 ZSCORE 3.99
SOLU TRIAL ENSEMBLE hgl EULER 42.330 45.765 156.444 ZSCORE 3.91
SOLU TRIAL ENSEMBLE hgl EULER 35.063 28.734 163.593 ZSCORE 3.90
SOLU TRIAL ENSEMBLE hgl EULER 23.545 112.813 355.006 ZSCORE 3.81
SOLU TRIAL ENSEMBLE hgl EULER 22.361 108.740 352.947 ZSCORE 3.60
SOLU TRIAL ENSEMBLE hgl EULER 28.819 24.287 68.541 ZSCORE 3.59
SOLU TRIAL ENSEMBLE hgl EULER 51.420 30.386 155.631 ZSCORE 3.56
SOLU TRIAL ENSEMBLE hgl EULER 11.916 21.044 29.113 ZSCORE 3.55
SOLU TRIAL ENSEMBLE hgl EULER 14.427 119.556 352.661 ZSCORE 3.55
SOLU TRIAL ENSEMBLE hgl EULER 36.877 32.100 165.635 ZSCORE 3.54
SOLU TRIAL ENSEMBLE hgl EULER 17.927 173.889 106.495 ZSCORE 3.49
SOLU TRIAL ENSEMBLE hgl EULER 51.414 152.639 3.915 ZSCORE 3.44
SOLU TRIAL ENSEMBLE hgl EULER 8.716 140.051 273.568 ZSCORE 3.42
However, when I perform MR_FTF, translation along Z is zero:
SPAC P 63
SOLU SET RFZ=4.0 TFZ=4.7
SOLU 6DIM ENSE hgl EULER 42.074 104.646 182.842 FRAC 0.18098
0.27601 0.00000
SOLU SET RFZ=3.6 TFZ=4.6
SOLU 6DIM ENSE hgl EULER 28.819 24.287 68.541 FRAC 0.03388
0.76660 0.00000
SOLU SET RFZ=4.1 TFZ=4.8
SOLU 6DIM ENSE hgl EULER 12.680 133.559 318.071 FRAC 0.80005
0.73373 0.00000
SOLU SET RFZ=3.6 TFZ=4.7
SOLU 6DIM ENSE hgl EULER 51.420 30.386 155.631 FRAC 0.86575
0.10647 0.00000
SOLU SET RFZ=3.8 TFZ=4.1
SOLU 6DIM ENSE hgl EULER 23.545 112.813 355.006 FRAC 0.48075
0.53168 0.00000
SOLU SET RFZ=3.5 TFZ=4.6
SOLU 6DIM ENSE hgl EULER 36.877 32.100 165.635 FRAC 0.75372
0.22542 0.00000
SOLU SET RFZ=4.1 TFZ=4.1
SOLU 6DIM ENSE hgl EULER 56.892 131.004 329.690 FRAC 0.84126
0.62737 0.00000
SOLU SET RFZ=3.5 TFZ=4.6
SOLU 6DIM ENSE hgl EULER 36.877 32.100 165.635 FRAC 0.43706
0.82542 0.00000
SOLU SET RFZ=3.6 TFZ=4.1
......
When use MR_AUTO, there's no such problem although it didn't seem to
find any correct solution (according to Zscore and LLG).
Is this the problem of phaser or just the statistics has been messed
up by some translational NCS? How can I check this?
Any advice is very appreciated.
JOE
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