[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

[ccp4bb]: Self rotation function interpretation

***  For details on how to be removed from this list visit the  ***
***          CCP4 home page http://www.ccp4.ac.uk         ***

Greetings all,

I was wondering if anyone could offer any suggestions in interpretting
the following self rotation function.  My space group is P2(1) with
beta=91.8.  I expect two molecules in the AU.
Running through CCP4i MOLREP, the output peak list looks like:


             alpha    beta   gamma   theta    phi    chi        Rf    Rf/sigma

 Sol_RF  1   330.00    0.00   30.00    0.00    0.00    0.00    0.1278E+05 25.73

 Sol_RF  2   180.00    4.28    0.00  177.86    0.00  180.00    0.1003E+05 20.21

 Sol_RF  3   107.50    0.00   72.50    0.00    0.00 -180.00     5527.     11.13

 Sol_RF  4    56.40  177.66  123.60   88.83   56.40  180.00     1263.      2.54

 Sol_RF  5   326.02  177.07  211.48   88.54  -32.73  179.93     1262.      2.54

 Sol_RF  6    31.49  177.07  146.01   88.53   32.74  179.94     1260.      2.54

 Sol_RF  7   303.62  177.67  236.38   88.83  -56.38  180.00     1259.      2.53

 Sol_RF  8   180.00   71.94    0.00  144.03    0.00  180.00     1245.      2.51

 Sol_RF  9   230.82   85.12   50.82  124.53    0.00  110.36     1209.      2.43

 Sol_RF 10   129.18   85.12  309.18   55.47  180.00  110.36     1209.      2.43

 * Plotfile: molrep_rf.ps

My interpretation is that the first solution Sol_RF 1 is the origin and Sol_RF 2 is the
crystallographic
two-fold.  This would suggest that Sol_RF 3 is the non-crystallographic 2-fold, but I can't make
sense of
the alpha,beta,gamma compared to the theta,phi,chi representations.



Running the self rotation function with AMORE gives the following peak list:
Best Solution:   359.999     0.000     0.000   100.000

 SELF:: Self Rotation Function   1

                  ALPHA    BETA   GAMMA     Omega     Phi   Kappa      DC_X   DC_Y   DC_Z  CC_P

 SOLUTIONRS      360.00    0.00    0.00      0.00  999.00    0.00     0.000  0.000  1.000 100.0

 SOLUTIONRS      180.00    4.13    0.00      2.07 -180.00  180.00    -0.036  0.000  0.999  82.3

 SOLUTIONRS      540.00    0.00    0.00      0.00  999.00  180.00     0.000  0.000  1.000  52.9

 SOLUTIONRS      180.00    0.00    0.00      0.00  999.00  180.00     0.000  0.000  1.000  52.9

Again, I'm a little confused by some of the angles, (alpha=540?  phi= 999?) and if the
first and second peaks are the origin and crystallographic 2-fold, this doesn't appear
to have found a non-crystallographic 2-fold.

The crystals diffract very well and one mol in AU would give a Vm of 4.24.  This
suggests to me that I have two in AU.

Thanks,
Andy