Lecture GK-6

Macromolecular structure determination by NMR spectroscopy

Aims

• To introduce some of the concepts in macromolecular NMR spectroscopy.
• To raise some of the issues that structural bioinformaticians should be aware of when working with structures determined by NMR spectroscopy.

Objectives

After this lecture you will:

• be aware of nuclear magnetic resonance spectroscopy as a technique for macromolecular structure determination;
• know what kind of information can be obtained from proton NMR experiments, including COSY, TOCSY and NOESY experiments;
• be aware that ensembles of structures can be calculated using restraints from NMR experiments;
• understand how ensembles of structures can be clustered;
• understand how structurally conserved cores can be detected in an ensemble of structures.

Supplementary Material

Some of the lecture slides are available on-line (PDF).

A method for clustering structures is described in:

Kelley, L.A., Gardner, S.P. and Sutcliffe, M.J. (1996) An Automated Approach For Clustering An Ensemble Of NMR-Derived Protein Structures Into Conformationally-Related Subfamilies. Protein Engineering, 9, 1063-1065 (PubMed)

A computational method for detecting structurally conserved cores in an ensemble of structures is described in:

Kelley, L.A., Gardner, S.P. and Sutcliffe, M.J. (1997) An automated approach for defining core atoms and domains in an ensemble of NMR-derived protein structures. Protein Engineering, 10, 737-741 (PubMed)