期刊
JOURNAL OF APPLIED CRYSTALLOGRAPHY
卷 49, 期 -, 页码 953-960出版社
INT UNION CRYSTALLOGRAPHY
DOI: 10.1107/S1600576716005793
关键词
small-angle scattering; protein structure; model superposition; scattering amplitudes; SUPALM
资金
- Bundesministerium fur Bildung und Forschung (BMBF) project BIOSCAT [05K20912]
- European Commission, FP7 Infrastructures program grant BioStruct-X [283570]
A rapid algorithm to superimpose macromolecular models in Fourier space is proposed and implemented (SUPALM). The method uses a normalized integrated cross-term of the scattering amplitudes as a proximity measure between two three-dimensional objects. The reciprocal-space algorithm allows for direct matching of heterogeneous objects including high-and low-resolution models represented by atomic coordinates, beads or dummy residue chains as well as electron microscopy density maps and inhomogeneous multi-phase models (e.g. of protein-nucleic acid complexes). Using spherical harmonics for the computation of the amplitudes, the method is up to an order of magnitude faster than the real-space algorithm implemented in SUPCOMB by Kozin & Svergun [J. Appl. Cryst. (2001), 34, 33-41]. The utility of the new method is demonstrated in a number of test cases and compared with the results of SUPCOMB. The spherical harmonics algorithm is best suited for low-resolution shape models, e.g. those provided by solution scattering experiments, but also facilitates a rapid cross-validation against structural models obtained by other methods.
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