Serial crystallography at synchrotrons and X-ray lasers

Serial crystallography was developed for the use at free-electron lasers but the approach has recently also been adapted to synchrotron sources. Here we discuss how the synergy between the two X-ray sources will facilitate a wide application of the technique in microcrystallography, room-temperature structure determination and time-resolved studies.

High-resolution NMR in the native state

High-resolution NMR provides increasing possibilities to probe biomolecular structure in the native state. In this issue, Luchinat and Banci [IUCrJ (2017), 4, 108–118] discuss progress on using in-cell NMR in prokaryotic and eukaryotic cell preparations.

Breakthrough in the high-pressure structures of Ba based on full exploitation of aperiodic symmetry

A breakthrough in the high-pressure structures of Ba based on a full exploitation of aperiodic symmetry is discussed in the general context of the `complex structures of simple metals'.

Collaborative interactions to enhance gas binding energy in porous metal–organic frameworks

Metal–organic frameworks (MOFs) are potentially useful materials for hydrogen and methane storage. However, the weak interactions between the MOF host and gas guest molecules have limited their storage capacities at elevated temperatures. In this issue, Alkordi et al. [IUCrJ (2017), 4, 131–135] illustrate an example of a porous MOF with a suitable pore size and unique pore surface for enhanced interaction with hydrogen molecules, providing the promise of further increasing the gas binding affinity through collaborative interactions.

In-cell NMR: a topical review

In-cell NMR has emerged in the past decade as a unique approach to obtain structural and functional information on biological macromolecules within living cells at atomic resolution. In this review, the major advances of in-cell NMR are discussed, with a special focus on recent developments and applications in eukaryotic and mammalian cells.

Advances in mass spectrometry based strategies to study receptor tyrosine kinases

This review discusses advances in mass spectrometry-based strategies to investigate receptor tyrosine kinase signalling networks and activation dynamics.

Metal–organic frameworks for H₂ and CH₄ storage: insights on the pore geometry–sorption energetics relationship

Controlling the MOF pore geometry, size and functionality is of prime importance for the effective and selective gas adsorption. Gas adsorption studies on ultra-microporous MOFs were conducted to gain insight on the pore geometry–sorption energetics relationship.

Can X-ray constrained Hartree–Fock wavefunctions retrieve electron correlation?

In this study, the X-ray constrained wavefunction approach is carefully investigated in order to assess its ability to capture the effect of electron correlation on electron density. Electron distributions obtained from highly correlated molecular wavefunctions are the benchmarks and their Fourier transforms are used to simulate X-ray intensities for the constrained wavefunction calculations.

Procedures for cryogenic X-ray ptychographic imaging of biological samples

A new experimental setup, developed for imaging human chromosomes under cryogenic conditions using beamline I13 at Diamond Light Source, is described.

Incommensurate atomic density waves in the high-pressure IVb phase of barium

Using single-crystal synchrotron radiation X-ray experiments, the host–guest structure of the Ba IVb high-pressure phase has been solved for the first time. The proposed systematic analysis of possible host–guest structure models shows that the structure belongs to the incommensurately modulated type. This model reveals an atomic density wave and its pressure-dependent evolution between 16.5 and 19.6 GPa.

Atom interaction propensities of oxygenated chemical functions in crystal packings

Intermolecular crystal contacts formed by different oxygen atom types are investigated.

The application of tailor-made force fields and molecular dynamics for NMR crystallography: a case study of free base cocaine

The performance of a fully automatically generated tailor-made force field in the field of NMR crystallography is evaluated and compared with existing benchmarks. The advantages and limitations of NMR crystallography with motional averaging are revealed in this study.

The mechanism behind the selection of two different cleavage sites in NAG-NAM polymers

The crystal structure of autolysin E, an N-acetylglucosaminidase from S. aureus, reveals the structural basis of the selection mechanism of muramidases and glucosaminidases for docking the two chemically equivalent, yet distinct in sequence, β-glycosidic bonds in NAG-NAM polymers.