Scaling and merging macromolecular diffuse scattering with mdx2

mdx2 is a Python toolkit for processing diffuse scattering data from macromolecular crystals. Here, the multi-crystal scaling and merging procedures implemented in the latest version of mdx2 are described. A high-redundancy data set from cubic insulin is processed to reveal weak scattering features.

Identifying and avoiding radiation damage in macromolecular crystallography

This review covers the symptoms of radiation damage in macromolecular crystallography, how to avoid accruing radiation damage during data collection and how to identify and correct for radiation-damage artefacts in a solved structure.

HEIDI: an experiment-management platform enabling high-throughput fragment and compound screening

The HEIDI experiment-management platform supports high-throughput fragment screening and facilitates structure-based research, design and drug discovery by both academic and industrial users at the Swiss Light Source crystallization facility and macromolecular crystallography beamlines. Collectively, the software solutions streamline sample preparation, beamline data acquisition and data processing, and facilitate fully automated experiments.

STOPGAP: an open-source package for template matching, subtomogram alignment and classification

STOPGAP, an open-source package for subtomogram averaging that is designed to provide users with fine control over each of the steps in the image-processing workflow, is described.

A small step towards an important goal: fragment screen of the c-di-AMP-synthesizing enzyme CdaA

Crystallographic fragment screening of the bacterial target Listeria monocytogenes CdaA is reported.

A database overview of metal-coordination distances in metalloproteins

Through the analysis of more than 115 000 metal-binding sites in metalloproteins, experimentalists are offered useful reference data that improve the understanding of metal-binding interactions and protein coordination. Carboxylate coordination, which is common for a variety of metals, is especially highlighted.