How to use DIALS to process chemical crystallography 3D ED rotation data from pixel array detectors.

Abstract

The DIALS package provides a set of tools for crystallographic data processing. The open-source nature of the project, and a flexible interface in which individual command-line programs each have a dedicated job, have enabled the adaptation of DIALS to a wide range of experiment types, including electron diffraction. Here we present detailed instructions for the use of DIALS to process chemical crystallography diffraction data from continuous rotation electron diffraction experiments. We demonstrate processing and structure solution from three different samples from three different instruments, including two commercial instruments dedicated to electron diffraction. Each instrument has a pixel array detector, allowing low-noise data to be obtained, resulting in high quality structures. Various new features were added to DIALS to simplify the workflow for these use cases. These are described in detail, along with useful program options for electron diffraction work.