Computation of fluctuation scattering profiles via three-dimensional Zernike polynomials

被引：13

作者：

Liu, Haiguang ^{[1
]}

Poon, Billy K. ^{[1
]}

Janssen, Augustus J. E. M. ^{[2
]}

Zwart, Peter H. ^{[1
]}

机构：

[1] Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA

[2] Tech Univ Eindhoven, Dept Math & Comp Sci, NL-5600 MB Eindhoven, Netherlands

来源：

ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES | 2012年 / 68卷

关键词：

X-RAY-SCATTERING; CRYSTALLOGRAPHY; CELLS;

D O I：

10.1107/S0108767312029637

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Ultrashort X-ray pulses from free-electron laser X-ray sources make it feasible to conduct small-and wide-angle scattering experiments on biomolecular samples in solution at sub-picosecond timescales. During these so-called fluctuation scattering experiments, the absence of rotational averaging, typically induced by Brownian motion in classic solution-scattering experiments, increases the information content of the data. In order to perform shape reconstruction or structure refinement from such data, it is essential to compute the theoretical profiles from three-dimensional models. Based on the three-dimensional Zernike polynomial expansion models, a fast method to compute the theoretical fluctuation scattering profiles has been derived. The theoretical profiles have been validated against simulated results obtained from 300 000 scattering patterns for several representative biomolecular species.

引用

页码：561 / 567

页数：7