Phasertng: directed acyclic graphs for crystallographic phasing

The employment of directed acyclic graphs to advance the tracking, control and appraisal of crystallographic phasing strategies is discussed.

Using a partial atomic model from medium-resolution cryo-EM to solve a large crystal structure

A partial 30% atomic model from a 7.8 Å resolution cryo-EM volume was used to phase X-ray data by molecular replacement.

Development and assessment of CootVR, a virtual reality computer program for model building

Virtual reality-specific tools for model building are possible, and can provide an order-of-magnitude speedup over mouse-and-keyboard tools in certain situations.

LAHMA: structure analysis through local annotation of homology-matched amino acids

The LAHMA web server for structural analysis of homologous proteins is presented.

TEMPy2: a Python library with improved 3D electron microscopy density-fitting and validation workflows

TEMPy2, an update of the TEMPy package to process, optimize and assess cryo-EM maps and the structures fitted to them, is presented.

CERES: a cryo-EM re-refinement system for continuous improvement of deposited models

Atomic models derived from cryo-EM data with map resolutions of better than 5 Å were automatically re-refined. The results of the computations are publicly available on a web page.

The low-cost Shifter microscope stage transforms the speed and robustness of protein crystal harvesting

A motorized X–Y microscope stage is presented that combines human fine motor control with machine assistance and automated experiment documentation in order to transform productivity in protein crystal harvesting.

Statistically correcting dynamical electron scattering improves the refinement of protein nanocrystals, including charge refinement of coordinated metals

A likelihood-based method is improved to correct for dynamical scattering in weakly diffracting protein nanocrystals. The method has been tested on three protein crystals and yielded better refinement statistics and structure interpretations, including charge estimations of bound ions.

Complex crystal structure determination and anti-non-small-cell lung cancer activity of the Hsp90^N inhibitor Debio0932

A high-resolution crystal structure of the Hsp90^N–Debio0932 complex was successfully determined. Based on the crystal structure of the complex and on molecular-interaction analysis using thermal shift analysis and isothermal titration calorimetry, 30 new Debio0932 derivatives were designed and evaluated by molecular docking. Moreover, Debio0932 exhibited favourable in vitro anti-non-small-cell lung cancer activity.

Ab initio structure solution of proteins at atomic resolution using charge-flipping techniques and cloud computing

The solution of protein structure at atomic resolution using charge-flipping techniques operating on hundreds of virtual computers in the cloud is described. New techniques include the use of space-group symmetry restraints as well as the insertion of electron-density peaks.

An engineered di­sulfide bridge traps and validates an outward-facing conformation in a bile acid transporter

An engineered disulfide bridge traps and validates an outward-facing conformation in a bile acid transporter from Yersinia frederiksenii.

Substrate binding in the bile acid transporter ASBT_Yf from Yersinia frederiksenii

Crystal structures and docking of a bile acid transporter from Y. frederiksenii reveal details of the substrate-binding mechanism.

High-performance macromolecular data delivery and visualization for the web. Corrigendum

The article by Sehnal et al. [(2020), Acta Cryst. D76, 1167–1173] is corrected.

Architects of Structural Biology: Bragg, Perutz, Kendrew, Hodgkin