QUEEN: QUantitative Evaluation of Experimental NMR restaints.

Nuclear Overhauser effect (NOE) data are an indispensable source of structural information in biomolecular structure determination by NMR spectroscopy. The number and type of experimental restraints used in the structure calculation and the RMS deviation of the restraints are usually reported to quantify the available experimental information.

With QUEEN we present a new method for quantifying the information contained in the experimental NMR restraints. The method is based on a description of the structure in distance space and concepts derived from information theory. It allows for an objective description of the amount of available experimental information, which is shown to be related to the positional uncertainty of the NMR ensemble. The measure of information presented is not affected by redundancy in the experimental restraints.

The method successfully identifies the crucial restraints in a structure determination: those restraints that are both important and unique. Finally, the method can detect a wider range of redundancy in experimental datasets when compared to currently available methods.

When using QUEEN please cite:
S.B. Nabuurs, C.A.E.M. Spronk, E. Krieger, H. Maassen, G. Vriend and G.W. Vuister (2003) "Quantitative evaluation of experimental NMR restraints", Journal of the American Chemical Society, 125 (39), 12026-12034.

For more information and downloads:
Please visit the QUEEN website: http://www.cmbi.ru.nl/software/queen/.

The QUEEN website: