XPLOR-Refinement for Dipolar Couplings.
A new module for the refinement with dipolar couplings in X-Plor is shown. It refines directly against the coupling values, using the molecular coordinate frame for the tensor orientation. This results in simplified mathematical handling, without the additional atoms needed to define the tensor orientation. As side-effect it is needed to embed the molecule properly into the frame, since otherwise the refinement will fail. A protocol extension was developed to handle this. Results of the application of this protocol to the structure refinement of Calmodulin are shown.
The following literature references are used for this poster:
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N. Tjandra, A. Bax, Science 278, 1111, (1997);
G.M. Clore, A.M. Gronenborn, N. Tjandra, J. Magn. Reson. 131, 159 (1998).