A Hybrid-Hybrid Matrix Method for 3D NOE-NOE Data Analysis

✍ Scribed by Q. Zhang; J.Y. Chen; E.K. Gozansky; F. Zhu; P.L. Jackson; D.G. Gorenstein

• Publisher: Elsevier Science
• Year: 1995
• Tongue: English
• Weight: 519 KB
• Volume: 106
• Category: Article
• ISSN: 1064-1866
• DOI: 10.1006/jmrb.1995.1027

✦ Synopsis

A hybrid-hybrid matrix method is described that quantitatively analyzes 3D NOE-NOE NMR data. Experimental 3D data are merged with simulated 3D data to create a hybrid 3D NOENOE spectrum. This is then deconvoluted into a 2D hybrid NOESY spectrum. The deconvoluted, 2D hybrid NOESY spectrum can then be merged with other 2D NOESY experimental data along with additional simulated 2D data as necessary to create a hybrid-hybrid 2D NOE volume matrix. This hybridhybrid volume matrix is then used with the complete relaxation program, MORASS, to calculate a rate matrix, and the resulting distances taken from the off-diagonal cross-relaxation rates can then be utilized in a distance geometry or restrained moleculardynamics refinement of the structure. This process is repeated until a satisfactory agreement between the calculated and observed 3D volumes is obtained. This hybrid-hybrid matrix method retains computational efficiency and utilizes the resolution of the 3D data set while retaining any information content of the available 2D data. The initial tests of the deconvolution algorithm give high correlation results even with the introduction of random error into the 3D data set. Our results suggest that the hybrid-hybrid matrix method for analysis of 3D NOE-NOE spectra may provide a viable tool in the refinement of large molecules. c 1995 Academic Press. Inc.