Automatic physical phasing X-ray crystallography

TL;DR

This paper presents a systematic method for automatically extracting accurate phase invariants in X-ray crystallography by leveraging multi-wave diffraction, demonstrated through analysis of KDP crystal data.

Contribution

It introduces a novel automatic procedure for measuring phase invariants using multi-wave diffraction in X-ray crystallography.

Findings

Successful extraction of phase invariants from KDP crystal data

Demonstration of the systematic procedure's effectiveness

Potential for improved atomic structure determination

Abstract

Phase invariants are important pieces of information about the atomic structures of crystals. There are several mathematical methods in X-ray crystallography to estimate phase invariants. The multi-wave diffraction phenomenon offers a unique opportunity of physically measuring phase invariants. In this work, the underneath principals for developing an automatic procedure to extract accurate phase-invariant values are described. A general systematic procedure is demonstrated, in practice, by analyzing intensity data from a KDP crystal.