Dear all:
Our dataset is belong to R32.
But in the Top10 peak of self rotation (shown below), the peaks of 2-fold
(kappa = 180 ) are more often than the 3-fold (kappa = 120).
We also got dimmer in asymetric unit. Does it make sense to the self rotation?
Any comments would be appreciated.
JS
#########################################
Alpha Beta Gamma Peak Omega Phi Kappa Direction
cosines
Symmetry: 1 2
Peak 1
Origin peak 100.0 0.0 0.0 0.0
Peak 2
1 1 0.0 0.0 120.0 100.0 0.0 157.6 120.0
0.0000 0.0000 1.0000
Origin peak 100.0 0.0 0.0 120.0
Peak 3
1 1 0.0 0.0 240.0 100.0 180.0 180.0 120.0
0.0000 0.0000 -1.0000
1 2 0.0 0.0 120.0 100.0 0.0 60.0 120.0
0.0000 0.0000 1.0000
Origin peak 100.0 180.0 0.0 120.0
Peak 4
1 1 0.0 180.0 0.0 96.1 90.0 270.0 180.0
-0.0002 -1.0000 0.0000
1 2 0.0 180.0 240.0 96.1 90.0 150.0 180.0
-0.8659 0.5001 0.0000
1 3 0.0 180.0 120.0 96.1 90.0 210.0 180.0
-0.8661 -0.4999 0.0000
2 1 0.0 180.0 240.0 96.1 90.0 330.0 180.0
0.8659 -0.5001 0.0000
2 2 0.0 180.0 120.0 96.1 90.0 30.0 180.0
0.8661 0.4999 0.0000
2 3 0.0 180.0 0.0 96.1 90.0 270.0 180.0
-0.0008 -1.0000 0.0000
3 1 0.0 180.0 120.0 96.1 90.0 30.0 180.0
0.8661 0.4999 0.0000
3 2 0.0 180.0 0.0 96.1 90.0 90.0 180.0
0.0000 1.0000 0.0000
3 3 0.0 180.0 240.0 96.1 90.0 330.0 180.0
0.8659 -0.5001 0.0000
Peak 5
1 1 0.0 180.0 120.0 96.1 90.0 210.0 180.0
-0.8661 -0.4999 0.0000
1 2 0.0 180.0 0.0 96.1 90.0 270.0 180.0
0.0000 -1.0000 0.0000
1 3 0.0 180.0 240.0 96.1 90.0 330.0 180.0
0.8659 -0.5001 0.0000
2 1 0.0 180.0 0.0 96.1 90.0 90.0 180.0
0.0008 1.0000 0.0000
2 2 0.0 180.0 240.0 96.1 90.0 150.0 180.0
-0.8659 0.5001 0.0000
2 3 0.0 180.0 120.0 96.1 90.0 30.0 180.0
0.8661 0.4999 0.0000
3 1 0.0 180.0 240.0 96.1 90.0 150.0 180.0
-0.8659 0.5001 0.0000
3 2 0.0 180.0 120.0 96.1 90.0 210.0 180.0
-0.8661 -0.4999 0.0000
3 3 0.0 180.0 0.0 96.1 90.0 90.0 180.0
0.0000 1.0000 0.0000
Peak 6
1 1 0.0 180.0 240.0 96.1 90.0 330.0 180.0
0.8659 -0.5001 0.0000
1 2 0.0 180.0 120.0 96.1 90.0 30.0 180.0
0.8661 0.4999 0.0000
1 3 0.0 180.0 0.0 96.1 90.0 90.0 180.0
0.0000 1.0000 0.0000
2 1 0.0 180.0 120.0 96.1 90.0 210.0 180.0
-0.8661 -0.4999 0.0000
2 2 0.0 180.0 0.0 96.1 90.0 90.0 180.0
0.0000 1.0000 0.0000
2 3 0.0 180.0 240.0 96.1 90.0 150.0 180.0
-0.8659 0.5001 0.0000
3 1 0.0 180.0 0.0 96.1 90.0 270.0 180.0
0.0000 -1.0000 0.0000
3 2 0.0 180.0 240.0 96.1 90.0 330.0 180.0
0.8659 -0.5001 0.0000
3 3 0.0 180.0 120.0 96.1 90.0 30.0 180.0
0.8661 0.4999 0.0000
Peak 7
1 1 0.0 180.0 60.0 92.6 90.0 240.0 180.0
-0.5001 -0.8660 0.0000
1 2 0.0 180.0 300.0 92.6 91.3 120.0 180.0
-0.4998 0.8659 -0.0220
1 3 0.0 180.0 180.0 92.6 88.7 180.0 180.0
-0.9998 0.0001 0.0223
2 1 0.0 180.0 300.0 92.6 91.4 300.0 180.0
0.4998 -0.8658 -0.0245
2 2 0.0 180.0 180.0 92.6 90.0 0.0 180.0
1.0000 0.0000 0.0000
2 3 0.0 180.0 60.0 92.6 90.0 242.8 180.0
-0.4564 -0.8898 0.0009
3 1 0.0 180.0 180.0 92.6 88.6 360.0 180.0
0.9997 -0.0001 0.0237
3 2 0.0 180.0 60.0 92.6 90.1 57.1 180.0
0.5425 0.8401 -0.0013
3 3 0.0 180.0 300.0 92.6 90.0 120.0 180.0
-0.4999 0.8661 0.0000
Peak 8
1 1 0.0 180.0 180.0 92.6 90.0 0.0 3.1
1.0000 0.0000 0.0000
1 2 0.0 180.0 60.0 92.6 89.3 241.6 180.0
-0.4753 -0.8797 0.0127
1 3 0.0 180.0 300.0 92.6 90.8 301.6 180.0
0.5242 -0.8515 -0.0132
2 1 0.0 180.0 60.0 92.6 89.2 58.4 180.0
0.5242 0.8515 0.0132
2 2 0.0 180.0 300.0 92.6 90.0 120.0 180.0
-0.5000 0.8660 0.0000
2 3 0.0 180.0 180.0 92.6 87.7 358.4 180.0
0.9988 -0.0282 0.0395
3 1 0.0 180.0 300.0 92.6 90.7 118.4 180.0
-0.4753 0.8797 -0.0127
3 2 0.0 180.0 180.0 92.6 87.8 181.6 180.0
-0.9988 -0.0281 0.0390
3 3 0.0 180.0 60.0 92.6 90.0 240.0 180.0
-0.5000 -0.8660 0.0000
Peak 9
1 1 0.0 180.0 300.0 92.6 90.0 300.0 180.0
0.4999 -0.8661 0.0000
1 2 0.0 180.0 180.0 92.6 89.4 358.6 180.0
0.9996 -0.0246 0.0110
1 3 0.0 180.0 60.0 92.6 90.7 58.6 180.0
0.5212 0.8534 -0.0115
2 1 0.0 180.0 180.0 92.6 89.3 181.4 180.0
-0.9996 -0.0245 0.0119
2 2 0.0 180.0 60.0 92.6 90.0 240.0 180.0
-0.5001 -0.8660 0.0000
2 3 0.0 180.0 300.0 92.6 92.0 118.6 180.0
-0.4782 0.8775 -0.0348
3 1 0.0 180.0 60.0 92.6 90.7 241.4 180.0
-0.4786 -0.8779 -0.0119
3 2 0.0 180.0 300.0 92.6 91.9 301.4 180.0
0.5208 -0.8530 -0.0331
3 3 0.0 180.0 180.0 92.6 90.0 180.0 180.0
-1.0000 0.0000 0.0000
Peak 10
1 1 0.0 180.0 180.0 92.6 90.0 0.0 3.1
1.0000 0.0000 0.0000
1 2 0.0 180.0 60.0 92.6 89.4 241.2 180.0
-0.4810 -0.8767 0.0098
1 3 0.0 180.0 300.0 92.6 90.6 301.3 180.0
0.5187 -0.8549 -0.0102
2 1 0.0 180.0 60.0 92.6 89.4 58.7 180.0
0.5187 0.8549 0.0102
2 2 0.0 180.0 300.0 92.6 90.0 300.0 180.0
0.5000 -0.8660 0.0000
2 3 0.0 180.0 180.0 92.6 88.2 358.8 180.0
0.9993 -0.0218 0.0307
3 1 0.0 180.0 300.0 92.6 90.6 118.8 180.0
-0.4810 0.8767 -0.0098
3 2 0.0 180.0 180.0 92.6 88.3 181.3 180.0
-0.9993 -0.0218 0.0301
3 3 0.0 180.0 60.0 92.6 90.0 240.0 180.0
-0.5000 -0.8660 0.0000
#########################################
在 2009/7/22 的來信中，"Ian Tickle" <[email protected]> 提及：
>No there are 6 rotational equivalent positions in R32 (i.e not counting
>the translational R centred positions which have no effect on the RF),
>consisting of 2 groups of 3, call them 1,2,3 and 4,5,6. Members of each
>group of 3 are internally related by the 3-fold and members of different
>groups are related by the 2-folds. Each 2-fold peak in the SRF relates
>3 pairs of a.u.s (e.g. 1-4, 2-5, 3-6) so will have multiplicity=3. Each
>3-fold peak relates 6 pairs: 1-2, 2-3, 3-1, 4-5, 5-6, 6-4 so has
>multiplicity=6, so should be twice the peak height.
>
>Cheers
>
>-- Ian
>
>> -----Original Message-----
>> From: [email protected]
>> [mailto:[email protected]] On Behalf Of Francis E Reyes
>> Sent: 22 July 2009 13:51
>> To: Ian Tickle; Francis E Reyes
>> Cc: CCP4 bulletin board
>> Subject: RE: [ccp4bb] Self Rotation map in R32?
>>
>> >This nicely illustrates the danger of using too low
>> resolution data to
>> >compute the SRF (I'm referring to an earlier BB discussion on this
>> >subject, where it was suggested to cut out the high resolution data,
>> >against, it seems to me, all rationale). You should be using as high
>> >resolution valid data as possible (it goes without saying that using
>> >rubbish data at any resolution won't help!).
>> >
>>
>> The resolution is to 3A.
>>
>>
>> >The 3-fold peak will be *very* strong, it's crystallographic
>> after all:
>> >seeing it 'leaking' onto adjacent sections and even
>> stretching as far as
>> >the kappa=180 section is common, particularly with low
>> resolution data
>> >and/or using F's.
>> >
>> Wouldn't the 2-folds then also be equally as strong?
>>
>> Thanks for your thoughtful responses.
>>
>> FR
>>
>>
>
>
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