Sent on behalf of Kazuhiro Yamada ([log in to unmask] )

I am trying to use CNS ver. 1.2 for structural refinement of our crystal containing three 1:1 hetero complexes with pseudo-3fold symmetry in the A.U.([A₁B₁], [A₂B₂] and [A₃B₃]).

Following initial model building and refinement the rotation matrices & translation vectors of the A molecules (from 1 to 2, or 1 to 3) are slightly different from the corresponding transformations for the B molecules due to a relatively loose interaction between the A and B components.  Thus at the simulated annealing step I want to define two versions of ncs_matrix_2 (A₁ to A₂ versus B₁ to B₂) and two of ncs_matix_3 (A₁ to A₃ versus B₁ to B₃).  However, there is no template describing such a case on the CNS ver1.2 homepage.

Does someone who is well acquainted with NCS know how to address such a case?  What should I do practically…, average the two sets of ncs_matrix_2 & _3? Or write a special subroutine / script to handle it?

Thanks for any tips.

Kazuhiro

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Dr. D.F. Sargent

Institute of Molecular Biology and Biophysics

ETH-Hönggerberg

CH-8093 Zürich

Switzerland

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