Raw diffraction data are our ground truth from which all subsequent workflows develop

Defining best practice in science is challenging. International consensus is facilitated by the International Science Council via its members such as the International Union of Crystallography. The IUCr Journals editorial boards are a practical forum for setting the criteria to decide if a study's files are truly the `version of record'. Within that, reality involves a variance of reasonable workflows. Workflows must be detailed carefully by authors in explaining what they have done.

Elucidation of protein function using computational docking and hotspot analysis by ClusPro and FTMap

An overview of computational docking and mapping approaches, and their biological applications to the problems of drug discovery, is presented.

Lipidic cubic phase serial femtosecond crystallography structure of a photosynthetic reaction centre

Serial crystallography relies upon the growth of microcrystals at high concentration. An LCP crystallization protocol for the Blastochloris viridis photosynthetic reaction centre that utilizes seeding from detergent-grown crystals is reported.

Racemic crystal structures of A-DNA duplexes

Racemic crystallography benefits the identification of a structural form of a DNA sequence that was not previously observed for the enantiopure equivalent.

Single-support serial isomorphous replacement phasing

A simple method for serial single isomorphous replacement, which exploits natural differences in heavy-atom occupancy, is presented.

Structural basis of human LRG1 recognition by Magacizumab, a humanized monoclonal antibody with therapeutic potential

Structural interactions between the LRG1 epitope and the Fab fragment of Magacizumab determine its specific binding mode and the key residues involved in LRG1 recognition.

The structure and molecular dynamics of prolyl oligopeptidase from Microbulbifer arenaceous provide insights into catalytic and regulatory mechanisms

The catalytic and substrate-regulatory mechanisms of a novel bacterial prolyl oligopeptidase from M. arenaceous (MaPOP) are reported. The suggested substrate-assisted catalytic mechanism of MaPOP may be helpful in understanding the catalytic behavior of prolyl oligopeptidases under physiological conditions.

xia2.multiplex: a multi-crystal data-analysis pipeline

A new program, xia2.multiplex, has been developed to facilitate symmetry analysis, scaling and merging of multi-crystal data sets.

Protonation states of hen egg-white lysozyme observed using D/H contrast neutron crystallography

Neutron crystallography of hen egg-white lysozyme was carried out by D/H contrast neutron crystallography using a time-of-flight diffractometer. The D/H contrast neutron maps provided better visualization of the protonation states of amino acids, including those in the active site.

Structural visualization of transient interactions between the cis-acting acyltransferase and acyl carrier protein of the salinomycin modular polyketide synthase

The structure of the complex between the acyltransferase and acyl carrier protein domains of module 9 of salinomycin polyketide synthase is reported.

Pentameric assembly of the Kv2.1 tetramerization domain

The selective assembly of Kv subunits into one of four subfamilies of tetrameric, voltage-gated potassium channels is mediated by the T1 tetramerization domain. Here, it was found that unlike the other Kv T1 domains that have been studied to date, the human Kv2.1 T1 domain forms a pentamer, and that zinc binding and electrostatics contribute to the stability of the proteins.

Mamannamana Vijayan (1941–2022)

Mamannamana Vijayan is remembered.