Solving structure with sparse, randomly-oriented x-ray data

Solving structure with sparse, randomly-oriented x-ray data

Single-particle imaging experiments of biomolecules at x-ray free-electron lasers (XFELs) require processing hundreds of thousands of images that contain very few x-rays. Each low-fluence image of the diffraction pattern is produced by a single, randomly oriented particle, such as a protein. We demonstrate the feasibility of recovering structural information at these extremes using low-fluence ...

Protein crystal structure from non-oriented, single-axis sparse X-ray data

X-ray free-electron lasers (XFELs) have inspired the development of serial femtosecond crystallography (SFX) as a method to solve the structure of proteins. SFX datasets are collected from a sequence of protein microcrystals injected across ultrashort X-ray pulses. The idea behind SFX is that diffraction from the intense, ultrashort X-ray pulses leaves the crystal before the crystal is oblitera...

X-ray peak broadening analysis in LaMnO3+δ nano-particles with rhombohedral crystal structure

In this work, structural and magnetic properties of LaMnO3+δ compound prepared by citrate precursor method and annealed in presence of oxygen are investigated. The structural characterization of LaMnO3+δ by X-ray powder diffraction and using X’pert package and Fullprof program is evidence for a rhombohedral structure (R-3c space group) confirmed by FTIR measurement. The magnetic measurements sh...

Automatic protein structure solution from weak X-ray data

Determining new protein structures from X-ray diffraction data at low resolution or with a weak anomalous signal is a difficult and often an impossible task. Here we propose a multivariate algorithm that simultaneously combines the structure determination steps. In tests on over 140 real data sets from the protein data bank, we show that this combined approach can automatically build models whe...

Bayesian structure reconstruction from single molecule X-ray scattering data