Facilitating model reconstruction for single-particle scattering using small-angle X-ray scattering methods.

摘要: X-ray free-electron lasers generate intense femtosecond pulses, so that high-resolution structure determination becomes feasible from noncrystalline samples, such as single particles or molecules. At the moment, orientation of sample cannot be precisely controlled, and consequently unknown needs to recovered using computational algorithms. This delays model reconstruction until all scattering patterns have been re-oriented, which often entails a long elapse time completion experiment. The multiple can summed form virtual powder diffraction pattern, low-resolution region, corresponding small-angle (SAXS) regime, analysed existing SAXS methods. work presents pipeline converts single-particle data sets into data, real-time is achieved retrieval approach implemented in software package SASTBX [Liu, Hexemer & Zwart (2012). J. Appl. Cryst. 45, 587–593]. To illustrate applications, two case studies are presented with real experimental collected at Linac Coherent Light Source.