Multi-resolution contour-based fitting of macromolecular structures 1 1 Edited by W. Baumeister

Multi-resolution contour-based fitting of macromolecular structures 1 1 Edited by W. Baumeister A novel contour-based matching criterion is presented for the quantitative docking of high-resolution structures of components into low-resolution maps of macromolecular complexes. The proposed Laplacian filter is combined with a six-dimensional search using fast Fourier transforms to rapidly scan the rigid-body degrees of freedom of a probe molecule relative to a fixed target density map. A comparison of the docking performance with the standard cross-correlation criterion demonstrates that contour matching with the Laplacian filter significantly extends the viable resolution range of correlation-based fitting to resolutions as low as 30 Å. The gain in docking precision at medium to low resolution (15-30 Å) is critical for image reconstructions from electron microscopy (EM). The new algorithm enables for the first time the reliable docking of smaller molecular components into EM densities of large biomolecular assemblies at such low resolutions. As an example of the practical effectiveness of contour-based fitting, a new pseudo-atomic model of a microtubule was constructed from a 20 Å resolution EM map and from atomic structures of α and β tubulin subunits. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Journal of Molecular Biology Elsevier

Multi-resolution contour-based fitting of macromolecular structures 1 1 Edited by W. Baumeister

Journal of Molecular Biology, Volume 317 (3) – Mar 29, 2002

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Publisher
Elsevier
Copyright
Copyright © 2002 Elsevier Science Ltd
ISSN
0022-2836
DOI
10.1006/jmbi.2002.5438
Publisher site
See Article on Publisher Site

Abstract

A novel contour-based matching criterion is presented for the quantitative docking of high-resolution structures of components into low-resolution maps of macromolecular complexes. The proposed Laplacian filter is combined with a six-dimensional search using fast Fourier transforms to rapidly scan the rigid-body degrees of freedom of a probe molecule relative to a fixed target density map. A comparison of the docking performance with the standard cross-correlation criterion demonstrates that contour matching with the Laplacian filter significantly extends the viable resolution range of correlation-based fitting to resolutions as low as 30 Å. The gain in docking precision at medium to low resolution (15-30 Å) is critical for image reconstructions from electron microscopy (EM). The new algorithm enables for the first time the reliable docking of smaller molecular components into EM densities of large biomolecular assemblies at such low resolutions. As an example of the practical effectiveness of contour-based fitting, a new pseudo-atomic model of a microtubule was constructed from a 20 Å resolution EM map and from atomic structures of α and β tubulin subunits.

Journal

Journal of Molecular BiologyElsevier

Published: Mar 29, 2002

References

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