I guess the rotation centre is approximately the mid point between the
two centroids..
But these look surprisingly similar? I would hsave expected after an 8
degree rotation there would be some greater difference..
Eleanor
On 11/23/2011 02:45 PM, WENHE ZHONG wrote:
> Dear members,
>
> I would like to have your ideas if there is any way to identify a rotation
> centre of domain in two different states using CCP4 or other program.
>
> The situation is: the domain of the protein will rotate between two
> different states (depending on substrate binding) around 8 degree, and it
> is (nearly) clearly that the domain is rotated around a rotation centrel.
> So the question is how to identify this "rotation centre" in this 3D model?
> The ideal is to identify a region of residues in the domain which are most
> closed to the rotation centre.
>
> The tool I am using right now is the "superpose" tool in CCP4 package. The
> output which I think mightbe uesful is:
>
> CENTROID OF "WORKING" MOLECULE : 157.812 152.396 -70.778
> CENTROID OF "WORKING" MOLECULE :(fractional) 157.812 152.396 -70.778
> CENTROID OF "REFERENCE" MOLECULE: 157.251 151.877 -70.874
> CENTROID OF "REFERENCE" MOLECULE:(fractional) 157.251 151.877 -70.874
> Distance between CENTROIDS : 0.770
> Direction cosines of vector between CENTROIDS: 0.729 0.674 0.124
>
> I would say the “CENTROID" it mentioned above, such as (157.251 151.877
> -70.874), is possibly near to the "rotation centre". I would like to have
> your opinion though. Thank you.
>
> King regards,
> Wenhe
>
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