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CNX

X-Ray Crystallography and NMR Refinement

CNX is an integrated software package that provides a one-stop solution of validated science for crystallographers. It is based on the widely used programs X-PLOR and CNS, but extends the capabilities of these programs and offers functionality that can significantly increase the speed of the structure solution process.

CNX integrates X-ray diffraction and NMR spectroscopic data with molecular mechanics, dynamics, and energy minimization to aid in the solution of 3D molecular structures. Rigorous molecular replacement searches can be carried out using AMoRe and native CNX functionality. In addition, CNX offers state of the art algorithms, such as maximum likelihood refinement for X-ray refinement and residual dipolar coupling restraints for NMR structure determination. All of these protocols can be easily setup and customized through an HTML-based interface that provides template protocols. In addition, CNX supports the use of several force fields including the Engh-Huber and CHARMm force fields.

CNX is supported on Linux, IBM (AIX), and SGI platforms. It can be accessed via the QUANTA software environment.

CNX References

  1. Brünger, A.T. "X-PLOR Version 3.1. A System for X-ray Crystallography and NMR", Yale University Press, (1992).
  2. Brünger, A.T.; Kuriyan, J; Karplus, M.; "Crystallographic R Factor Refinement by Molecular Dynamics", Science, 235, 458-460 (1987).
  3. Brünger, A.T. "The Free R value: A novel statistical quantity for assessing the accuracy of crystal structures.", Nature (Lond.), 355, 472-474 (1992).
  4. Brünger, A.T.; Krukowski, A.; Erickson, J.W. "Slow-cooling protocols for crystallographic refinement by simulated annealing", Acta Cryst., A46, 585-593 (1990).