CryoEM in the fast lane of structural biology

Single-particle cryoEM has made visualization of biological molecules and their complexes at high resolution possible without the need for crystallization. The last decade has seen a rapid growth in the number of structures determined by cryoEM; for membrane proteins, the total number of cryoEM structures has exceeded that determined by crystallography.

Crystal clear. Engineering complexity

Crystal Engineering, the designed synthesis of functional molecular solids, is poised as a major branch of research in crystallography and chemistry. The centrality of this disciple is illustrated in this lead article.

Qu­antifying optical scattering losses in pump–probe serial femtosecond crystallography experiments

Similar yields of the optically excited fractions of fatty acid photodecarboxyl­ase crystals in pump–probe serial femtosecond crystallography (SFX) experiments using both fixed-target and high-viscosity extrusion (HVE) sample delivery approaches show that pump light scattering reduces the photon flux reaching the crystals in transparent high-viscosity jets by 20–40%, depending on delivery method. This experimental result contradicts previous reports of up to 99% scattering losses, which were argued to justify the use of extremely high pump laser energy densities without entering multiphoton absorption regimes.

The use of machine learning interatomic potentials for the verification of experimental molecular crystal structures

Machine learning interatomic potentials (MLIPs) offer a significantly faster alternative to density functional theory for theoretical crystal structure calculations with comparable accuracy. Geometry-optimized structures generated using the Universal Models for Atoms MLIP, trained on the Open Molecular Crystals 2025 dataset, were used to verify 216 919 selected structures from the Cambridge Structural Database with the aim of detecting issues in both the interpretation of the original X-ray experiments and the performance of the used MLIP.

Droplet-on-demand tape drive and X-ray emission spectroscopy prototypes for time-resolved serial crystallography on VMXi at Diamond Light Source

We describe proof-of-concept experiments towards correlated serial synchrotron crystallography (SSX) and X-ray emission spectroscopy (XES) from microcrystals on a microfocus synchrotron beamline. A droplet-on-demand tape drive system delivers microcrystals to the beam within well separated droplets with a volume of hundreds of picolitres, while XES allows validation of the redox states of metals within protein crystals.