RE: [ccp4bb]: From (psi phi kappa) to 3 by 3 rotational matrix

[Ian Clifton <ian@biop.ox.ac.uk>]

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>	Our protein crystal has two molecules in the asymmetric unit with a
>non-crystallographic symmetry (NCS). CNS density_moedify.inp requires
>the strict NCS file in the format of ncs.def. This ncs.def file
>expresses the symmetrical relationship in a 3-by-3 matrix, plus a
>3-element translational vector.


>      We ran CNS self_rotation and the output gives us psi, phi, and kappa:
>
>     no.  priority     psi,    phi,    kappa           RF
> ===========================================================
>      1      1       (  55.901   0.000 180.000)      8.3273

>So the problem now is to convert psi, phi, kappa to the 3-3 matrix,
>which we failed to find such a program in CNS. We then searched through
>CCP4 polarrfn and found this in the output file:

Are you sure you can't just put these angles into the script directly? CNS's
syntax allows many ways to specify a rotation "matrix", including several
flavours of rotation angles. Have a look at the "syntax manual/ncs" section of
the on-line documentation:

http://cns.csb.yale.edu/

-- 
Ian Clifton                   Phone: +44 1865 275631
Dyson Perrins Laboratory      Fax:   +44 1865 275674
Oxford University  OX1 3QY UK ian@biop.ox.ac.uk