AlphaFold and the future of structural biology

This editorial acknowledges the transformative impact of new machine-learning methods, such as the use of AlphaFold, but also makes the case for the continuing need for experimental structural biology.

Experiments push the limits of micromagnetic SANS theory

Commentary is provided on recent magnetic SANS experiments on highly inhomogeneous high-pressure-torsion manufactured metals. The ensuing progress in the theoretical description of magnetic SANS using micromagnetic theory is highlighted.

Functional materials design: octahedral tilts in hybrid n = 1 Ruddlesden–Popper phases

The exciting properties offered by hybrid perovskite-related materials have motivated Liu et al. [(2023). IUCrJ, 10, 385–396] to explore the crystallography of hybrid n = 1 Ruddlesden–Popper phases. Their investigation explores the structures (and symmetries) expected to result from typical distortions and gives design strategies to target specific symmetries.

Understanding structural distortions in hybrid layered perovskites with the n = 1 Ruddlesden–Popper structure

Structural distortions in hybrid organic–inorganic layered halide perovskites with the Ruddlesden–Popper structure are classified into 47 different patterns of octahedral tilting via symmetry mode analysis. A survey of known compounds shows that tilt systems with both out-of-phase ϕ-tilts about the a and/or b axes and θ-tilts (rotations) about the c axis are favored over other patterns of octahedral tilting because this combination leads to favorable hydrogen bonding interactions between the organic cations and the inorganic layers.

The crystal structure of the killer fibre erionite from Tuzköy (Cappadocia, Turkey)

Synchrotron nano-diffraction coupled with electron diffraction and spectroscopic techniques revealed the crystal structure of zeolite erionite from Cappadocia. These results fill in the gap for precise modelling of the carcinogenicity of this killer fibre.

Effect of annealing on the magnetic microstructure of high-pressure torsion iron: the relevance of higher-order contributions to the magnetic small-angle neutron scattering cross section

The role of higher-order small-angle neutron scattering effects in ultra-fine-grained pure iron prepared by combining high-pressure torsion with a post-annealing process is investigated.

Protein-to-structure pipeline for ambient-temperature in situ crystallography at VMXi

A pipeline for rapid room-temperature crystal structure determination using a crystallization facility linked to the automated in situ beamline VMXi at Diamond Light Source is described.

Design and implementation of suspended drop crystallization

In this study an apparatus for crystal growth which eliminates the preferred orientation problem in electron microscopy and the need for handling of crystal drops prior to microcrystal electron diffraction was designed and 3D-printed. The apparatus was tested on the enzyme proteinase K and its structure was determined by MicroED using this approach.

Crystal structures and kinetic studies of a laboratory evolved aldehyde reductase explain the dramatic shift of its new substrate specificity

In a laboratory-directed evolution campaign, the substrate specificity of a bacterial NADH dependent reductase (FucO) has been changed towards accepting bulky aromatic substrates via a two-step evolutionary pathway, in which each step consists of one point mutation. Enzyme kinetic data and crystal structures of the new variant (DA1472) explain the dramatic change of substrate specificity.

Leucopterin, the white pigment in butterfly wings: structural analysis by PDF fit, FIDEL fit, Rietveld refinement, solid-state NMR and DFT-D

Leucopterin, the white pigment in butterfly wings, was found to be a non-stoichiometric hydrate with an extremely high density. The crystal structure and the tautomeric state were investigated by single-crystal and powder XRD, solid-state NMR, DFT-D, Fit with Deviating Lattice parameters (FIDEL) and PDF global fit.

High-throughput calculation screening for new silicon allotropes with monoclinic symmetry

High-throughput calculation screening is presented for 87 new low-energy silicon allotropes with monoclinic symmetry.

Dynamical scattering in ice-embedded proteins in conventional and scanning transmission electron microscopy

Using fully atomistic multislice simulations and molecular-dynamics treatment of proteins in ice, it is shown that multiple electron scattering is important for the interpretation of cryogenic transmission electron microscopy images to achieve atomic resolution in macromolecules. Cryogenic scanning transmission electron microscopy is demonstrated to yield flat contrast transfer over a wide spatial frequency range, such that integrated centre of mass and ptychography are promising methods for future high-resolution microscopy at low dose while providing a high degree of flexibility in post-acquisition data processing.

A deep learning solution for crystallographic structure determination

Machine learning methods have been applied to solve simple Patterson maps. The results demonstrate the potential to use neural networks for solving the phase problem in crystallography.

A systematic study of the interplay between guest molecule structure and intermolecular interactions in crystalline sponges

A systematic study of a related set of crystalline sponge adsorbate compounds has enabled the investigation of the interplay between guest molecular structure and intermolecular interactions, which furthers our fundamental understanding of the applicability of this characterization method.