Application of singular value decomposition to the analysis of time-resolved macromolecular x-ray data.

ABSTRACT: Singular value decomposition (SVD) is a technique commonly used in the analysis of spectroscopic data that both acts as a noise filter and reduces the dimensionality of subsequent least-squares fits. To establish the applicability of SVD to crystallographic data, we applied SVD to calculated difference Fourier maps simulating those to be obtained in a time-resolved crystallographic study of photoactive yellow protein. The atomic structures of one dark state and three intermediates were used in qualitatively different kinetic mechanisms to generate time-dependent difference maps at specific time points. Random noise of varying levels in the difference structure factor amplitudes, different extents of reaction initiation, and different numbers of time points were all employed to simulate a r

SUBMITTER: Schmidt M 

PROVIDER: S-EPMC1302779 | biostudies-literature | 2003 Mar

REPOSITORIES: biostudies-literature