Protein modelling

Integrative mass spectrometry-based approaches for modelling macromolecular assemblies

Mass spectrometry (MS)-based strategies have emerged as key elements for structural modelling of proteins and their assemblies.

Structural basis of Cullin 2 RING E3 ligase regulation by the COP9 signalosome

Here we present structures of the neddylated and deneddylated CSN-CRL2 complexes by combining single-particle cryo-electron microscopy (cryo-EM) with chemical cross-linking mass spectrometry (XL-MS).

Protein modelling with mass spectrometry I

Tutorial files for integrative MS modelling from Methods in Molecular Biology

Protein modelling with mass spectrometry II

Tutorial files for protein modelling with structural mass spectrometry data for the ASMS Sanibel 2018 conference

A Mass‐Spectrometry‐Based Modelling Workflow for Accurate Prediction of IgG Antibody Conformations in the Gas Phase

Not to be IgG‐nored - An integrative strategy combining ion mobility mass spectrometry (IM‐MS) with molecular modelling can be used to study the conformational dynamics of human IgG antibodies. Predictive models of all four human IgG subclasses were assembled and their dynamics sampled in the transition from extended to collapsed state during IM‐MS. The structural representation is in good agreement with the observed collision cross sections.

Analyzing Protein Architectures and Protein-Ligand Complexes by Integrative Structural Mass Spectrometry

Mass spectrometry (MS) has emerged as an important tool for the investigation of structure and dynamics of macromolecular assemblies. Here, we integrate MS-based approaches to interrogate protein complex formation and ligand binding.

Mechanistic Insight into the Assembly of the HerA-NurA Helicase-Nuclease DNA End Resection Complex using Native Mass Spectrometry

By combining hybrid mass spectrometry with cryo-EM, computational and biochemical data, we investigate the oligomeric formation of HerA and detail the mechanism of nucleotide binding to the HerA–NurA complex from thermophilic archaea.