Pablo Chacón and Willy Wriggers. Multi-Resolution Contour-Based Fitting of Macromolecular Structures. J. Molec. Biol.. 2002, Vol. 317, pp. 375-384.
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 30Å. The gain in docking precision at medium to low resolution
(15-30Å) 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 20Å resolution EM map and from atomic structures of alpha and
beta tubulin subunits.
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