X-ray dynamical diffraction in amino acid crystals: a step towards improving structural resolution of biological molecules via physical phase measurements

TL;DR

This paper develops experimental procedures for X-ray phase measurements in amino acid crystals, revealing electronic charge distribution and radiation damage insights to enhance biological molecule structural resolution.

Contribution

It introduces new methods for X-ray phase measurements in amino acid crystals, linking phase data to electronic distribution and radiation damage analysis.

Findings

Invariant triplet phases are sensitive to electronic charge distribution.

Phase measurements can investigate radiation damage mechanisms.

Demonstrated feasibility of phase analysis for amino acid crystals.

Abstract

In this work, experimental and data analysis procedures were developed and applied for studying amino acid crystals by means of X-ray phase measurements. It clearly demonstrated the sensitivity of invariant triplet phases to electronic charge distribution in D-alanine crystal, providing useful information on intermolecular forces for molecular dynamics calculations. Feasibility of phase measurements to investigate radiation damage mechanisms is also discussed on experimental and theoretical grounds.