Algorithmic framework for X-ray nanocrystallographic reconstruction in the presence of the indexing ambiguity

3Citations
Citations of this article
19Readers
Mendeley users who have this article in their library.

Abstract

X-ray nanocrystallography allows the structure of a macromolecule to be determined from a large ensemble of nanocrystals. However, several parameters, including crystal sizes, orientations, and incident photon flux densities, are initially unknown and images are highly corrupted with noise. Autoindexing techniques, commonly used in conventional crystallography, can determine orientations using Bragg peak patterns, but only up to crystal lattice symmetry. This limitation results in an ambiguity in the orientations, known as the indexing ambiguity, when the diffraction pattern displays less symmetry than the lattice and leads to data that appear twinned if left unresolved. Furthermore, missing phase information must be recovered to determine the imaged object's structure. We present an algorithmic framework to determine crystal size, incident photon flux density, and orientation in the presence of the indexing ambiguity. We show that phase information can be computed from nanocrystallographic diffraction using an iterative phasing algorithm, without extra experimental requirements, atomicity assumptions, or knowledge of similar structures required by current phasing methods. The feasibility of this approach is tested on simulated data with parameters and noise levels common in current experiments.

References Powered by Scopus

The protein data bank: A computer-based archival file for macromolecular structures

8498Citations
N/AReaders
Get full text

Femtosecond X-ray protein nanocrystallography

1821Citations
N/AReaders
Get full text

Reconstruction of an object from the modulus of its Fourier transform

1653Citations
N/AReaders
Get full text

Cited by Powered by Scopus

Processing serial crystallography data with crystFEL: A step-by-step guide

71Citations
N/AReaders
Get full text

Biostructural Science Inspired by Next-Generation X-Ray Sources

25Citations
N/AReaders
Get full text

Processing of XFEL data

2Citations
N/AReaders
Get full text

Register to see more suggestions

Mendeley helps you to discover research relevant for your work.

Already have an account?

Cite

CITATION STYLE

APA

Donatelli, J. J., & Sethian, J. A. (2014). Algorithmic framework for X-ray nanocrystallographic reconstruction in the presence of the indexing ambiguity. Proceedings of the National Academy of Sciences of the United States of America, 111(2), 593–598. https://doi.org/10.1073/pnas.1321790111

Readers' Seniority

Tooltip

PhD / Post grad / Masters / Doc 7

47%

Professor / Associate Prof. 4

27%

Researcher 4

27%

Readers' Discipline

Tooltip

Agricultural and Biological Sciences 5

36%

Physics and Astronomy 4

29%

Biochemistry, Genetics and Molecular Bi... 3

21%

Chemistry 2

14%

Save time finding and organizing research with Mendeley

Sign up for free