Managing the solvent water polarization to obtain improved NMR spectra of large molecular structures

Hiller, Sebastian and Wider, Gerhard and Etezady-Esfarjani, Touraj and Horst, Reto and Wüthrich, Kurt. (2005) Managing the solvent water polarization to obtain improved NMR spectra of large molecular structures. Journal of biomolecular NMR, 32 (1). pp. 61-70.

PDF - Published Version

Official URL: http://edoc.unibas.ch/41062/

Downloads: Statistics Overview


In large molecular structures, the magnetization of all hydrogen atoms in the solute is strongly coupled to the water magnetization through chemical exchange between solvent water and labile protons of macromolecular components, and through dipole-dipole interactions and the associated ``spin diffusion`` due to slow molecular tumbling. In NMR experiments with such systems, the extent of the water polarization is thus of utmost importance. This paper presents a formalism that describes the propagation of the water polarization during the course of different NMR experiments, and then compares the results of model calculations for optimized water polarization with experimental data. It thus demonstrates that NMR spectra of large molecular structures can be improved with the use of paramagnetic spin relaxation agents which selectively enhance the relaxation of water protons, so that a substantial gain in signal-to-noise can be achieved. The presently proposed use of a relaxation agent can also replace the water flip-back pulses when working with structures larger than about 30 kDa. This may be a valid alternative in situations where flip-back pulses are difficult to introduce into the overall experimental scheme, or where they would interfere with other requirements of the NMR experiment.
Faculties and Departments:05 Faculty of Science > Departement Biozentrum > Structural Biology & Biophysics > Structural Biology (Hiller)
UniBasel Contributors:Hiller Odermatt, Sebastian
Item Type:Article, refereed
Article Subtype:Research Article
Note:Publication type according to Uni Basel Research Database: Journal article
Identification Number:
edoc DOI:
Last Modified:07 Feb 2018 09:53
Deposited On:17 Aug 2016 07:14

Repository Staff Only: item control page