Re: [ccp4bb]: From (psi phi kappa) to 3 by 3 rotational matrix - advice retraction

[Daniel Lee <dlee@protein.biochem.queensu.ca>]

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Dear all:

	Again, a million thanks to your warm suggestions.

	I got the same 3 by 3 rotational matrix as many of you mentioned. The
only problem now is the translational vector. As Robert kindly pointed
it out, the input is: 

    translation=(0.00000000 95.49215467 0.00000000 )

And the result is:

 Translation vector = (  -88.6619  130.9580    0.0000)

But I don't know where does (0.00000000 95.49215467 0.00000000 ) come
from (or it is just an example). I tried to figure it out by myself from
substracting the coordinates of my 2 heavy atom's pdb file (from CNS
heavy_search)

ATOM   1  1   SITE    1      20.536  19.662  -0.188  1.00 26.50   SITE
ATOM   2  2   SITE    2     -10.541  64.429   7.276  1.00 27.46   SITE
                               -----------------------
                               (31.077 -44.767  -7.464)

Since each molecule only has one heavy atom biding site, by connecting
these two heavy atoms, I should be able to get a vector indicating the
relative location of the two molecules in the asymmetric unit. Could
somebody let me know whether my assumption is correct?

Regarding the CNS get_ncs_matrices.inp program, I guess I would need it
later on to refine the NCS data. Currently, I am unable to benefit from
it because I am still solving the structure of the protein.

Thanks all!

Daniel