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Related Experiment Video

Updated: Jan 28, 2026

Fabrication of Spherical and Worm-shaped Micellar Nanocrystals by Combining Electrospray, Self-assembly, and Solvent-based Structure Control

Fabrication of Spherical and Worm-shaped Micellar Nanocrystals by Combining Electrospray, Self-assembly, and Solvent-based Structure Control

Published on: February 11, 2018

Shape transform phasing of edgy nanocrystals.

J P J Chen¹, J J Donatelli², K E Schmidt¹

¹Department of Physics, Arizona State University, Tempe, AZ 85287, USA.

Acta Crystallographica. Section A, Foundations and Advances

|March 2, 2019

Summary

This study introduces a novel iterative phase retrieval algorithm to solve a critical problem in X-ray crystallography. The algorithm enables direct determination of molecular densities from diffraction data, overcoming limitations of crystal surface effects.

Keywords:

X-ray free-electron lasers iterative projection algorithms nanocrystals phase retrieval serial femtosecond crystallography shape transform phasing shape transforms

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Area of Science:

X-ray crystallography
Structural biology
Crystallographic data analysis

Background:

Coherent X-ray diffraction patterns from small protein crystals contain interference signals between Bragg peaks.
This `shape transform' signal offers additional information for direct molecular density determination without prior knowledge or resolution limits.

Purpose of the Study:

To address the challenge of partial coherence among symmetry-related molecules in crystal surface occupancies.
To develop and demonstrate an iterative phase retrieval algorithm capable of handling this specific problem in shape transform phasing.

Main Methods:

Development of an iterative phase retrieval algorithm.
Application and testing of the algorithm on simulated crystallographic data.

Main Results:

The developed algorithm effectively treats the problem of partial coherence in shape transform phasing.
Demonstration of the algorithm's capability using simulated data.

Conclusions:

The iterative algorithm provides a viable solution for accurate molecular density determination.
This method enhances the direct phasing capabilities in X-ray crystallography, particularly for small crystals with surface irregularities.