The N-Beam approach for dynamical refinement against 3D electron diffraction data in Olex2–AutoChem

What is it about?

Electron diffraction can reveal the atomic structure of very small crystals. However, electrons can scatter several times as they pass through a crystal. This makes the diffraction data harder to interpret. We have added a method called N-Beam refinement to Olex2–AutoChem to account for this effect. It works with rotation electron diffraction data processed in CrysAlisPro. The method can improve the accuracy of the structure model. It can also determine the absolute structure of a chiral crystal. This reveals its handedness: which of the two mirror-image forms is present. The workflow lets crystallographers carry out this analysis in software they already use.

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Photo by Marek Pavlík on Unsplash

Photo by Marek Pavlík on Unsplash

Why is it important?

The N-Beam approach uses Bloch-wave calculations to account for dynamical diffraction during crystal structure refinement in Olex2–AutoChem. It allows crystallographers to refine structures from 3D electron diffraction data using a workflow familiar from X-ray crystallography. It can also determine the absolute structure of a chiral crystal, revealing which enantiomer is present.