MODULE
1.0
A Novel Interactive Tool for Rigid-Body Modeling of Multi-Domain
Macromolecules using Residual
Dipolar Couplings.
Volume I - Practical Manual
(Version 1.0 July 2001)
Patrice DOSSET, Jean-Christophe HUS and Martin BLACKLEDGE
Institut de Biologie Structurale - Jean-Pierre Ebel C.N.R.S.-C.E.A.
41, rue Jules Horowitz- 38027 Grenoble Cedex - France
e-mail module@rmn.ibs.fr
Reference - Dosset et al. Journal of Biomolecular NMR20, 223-231, 2001.
Summary
MODULE is a novel program developed to allow the determination of alignment tensor parameters for individual or multiple domains in macromolecules from residual dipolar couplings and to facilitate their manipulation to construct low-resolution models of macromolecular structure.
For multi-domain systems the program determines the relative orientation of individual structured domains, and provides graphical user-driven rigid-body modeling of the different modules relative to the common tensorial frame.
Translational freedom in the common
frame, and equivalent rotations about the diagonalized (x,y,z) axes, are
used to position the different modules in the common frame to find a model
in best agreement with experimentally measured couplings alone or in combination
with additional experimental or covalent information.
Required Material
Fitting the Alignment TensorFitting Multiple Modules
Choice of Modules from Primary SequenceMulti-Module Alignment
Common Alignment FrameAutomatic Calculation of Molecular Architecture
Axially Symmetric Alignment Tensor.
Examples
Distance Constraints
Hammerhead Ribozyme - Orientation of Secondary Structural Motifs.