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Five-dimensional crystallography.

ABSTRACT: A method for determining a comprehensive chemical kinetic mechanism in macromolecular reactions is presented. The method is based on five-dimensional crystallography, where, in addition to space and time, temperature is also taken into consideration and an analysis based on singular value decomposition is applied. First results of such a time-resolved crystallographic study are presented. Temperature-dependent time-resolved X-ray diffraction measurements were conducted on the newly upgraded BioCARS 14-ID-B beamline at the Advanced Photon Source and aimed at elucidating a comprehensive kinetic mechanism of the photoactive yellow protein photocycle. Extensive time series of crystallographic data were collected at two temperatures, 293 K and 303 K. Relaxation times of the reaction extracted from these time series exhibit measurable differences for the two temperatures, hence demonstrating that five-dimensional crystallography is feasible.

SUBMITTER: Schmidt M

PROVIDER: S-EPMC2824529 | biostudies-literature | 2010 Mar

REPOSITORIES: biostudies-literature

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Five-dimensional crystallography.

Schmidt Marius M Graber Tim T Henning Robert R Srajer Vukica V

Acta crystallographica. Section A, Foundations of crystallography 20100218 Pt 2

A method for determining a comprehensive chemical kinetic mechanism in macromolecular reactions is presented. The method is based on five-dimensional crystallography, where, in addition to space and time, temperature is also taken into consideration and an analysis based on singular value decomposition is applied. First results of such a time-resolved crystallographic study are presented. Temperature-dependent time-resolved X-ray diffraction measurements were conducted on the newly upgraded BioC ...[more]

PMID: 20164643

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Project description:In previous work, the authors developed and demonstrated the concept of an image reconstruction procedure aimed to unify gated and dynamic nuclear cardiac imaging, which the authors have termed five-dimensional (5D) SPECT. Gated imaging permits the clinician to evaluate wall motion and, through the use of stress and rest scans, allows perfusion defects to be observed. Dynamic imaging depicts kinetics in the myocardium, which can be used to evaluate perfusion, but traditional dynamic images are motionless and do not depict wall motion. In this article, the authors investigate the degree to which perfusion defects can be detected from the dynamic information conveyed by 5D images, a problem that is particularly challenging in the absence of multiple fast camera rotations.The authors first demonstrate the usefulness of dynamic reconstructed images for perfusion detection by using linear discriminant analyses (Fisher linear discriminant analysis and principal component analysis) and a numerical channelized Hotelling observer. The authors then derive three types of discriminant metrics for characterizing the temporal kinetic information in reconstructed dynamic images for differentiating perfusion defects from normal cardiac perfusion, which are the Fisher linear discriminant map, temporal derivative map, and kinetic parametric images.Results are based on the NURBS-based cardiac-torso phantom with simulation of Tc99m-teboroxime as the imaging agent. The derived metric maps and quantitative contrast-to-noise ratio results demonstrate that the reconstructed dynamic images could yield higher detectability of the perfusion defect than conventional gated reconstruction while providing wall motion information simultaneously.The proposed metrics can be used to produce new types of visualizations, showing wall motion and perfusion information, that may potentially be useful for clinical evaluation. Since 5D imaging permits wall motion and kinetics to be observed simultaneously, it may ultimately obviate the need for separate stress and rest scans.

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Five-dimensional crystallography.

Publications

Five-dimensional crystallography.

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