Dear Anja,
I'm not sure why you want the orientation of the
molecule in pymol, but working out the orientation of the crystal at
phi=0 is straightforward in imosflm.
Read the image, index it and go to Strategy". In the strategy pane it
gives the angles between the a,b,c axes of the crystal and the
laboratory X,Y,Z coordinate frame. X is along the X-ray beam, Z along
the rotation axis.
Andrew
On 7 Jul 2010, at 16:22, Anja Pomowski wrote:
> Hi there,
>
> we were taking UV/ vis spectra of a protein crystal that show
> different features depending on the crystal orientation in the beam.
> The question is now how to correlate the UV/ vis spectra with the
> solved
> structure. We know that it has a special feature at e.g. image 1
> (0°). So
> how can we get the orientation of the molecule in pymol so that it
> corresponds to its orientation in the crystal at that exact image?
>
> Thanks a lot,
>
> Anja
>
>
>
>
>
> Anja Pomowski
>
> Universität Freiburg
> Institut f. Organ. Chemie und Biochemie
> AK Prof. Einsle
> Albertstr. 21
> 79104 Freiburg
>
> Tel. 0761 2036088
> Fax. 0761 2036161
