September 2023 issue
letters to the editor
The formal launch of Protein Data Bank China (PDBc) is announced, and the history of the wwPDB, recently established mechanisms for adding new wwPDB data centers and the processes developed to bring PDBc into the partnership are described.
Emerging algorithms based on machine learning offer promise in processing new diffraction experiments.
This article introduces RGFlib, a Python package for robust statistical analysis. The package is a useful tool for a variety of tasks in X-ray crystallography data analysis, such as peak-finding, bad pixel mask making and other outlier-detection tasks.
Insight into biosynthetic pathways in the human microbiome can provide details of host–microbe interactions and beneficial symbiosis. In this report, the structure and function of a key bond-forming enzyme in the biosynthesis of the human genotoxin colibactin is presented.
A novel tool is presented for the calculation of solvent channels and their bottlenecks, with a special emphasis on small-molecule soaking. Bottleneck radii for all crystal structures in the PDB as well as a hand-curated data set of successfully soaked structures are presented.
Crystallographic fragment screening of a mycobacterial thioredoxin reductase revealed 56 starting points for the development of new antituberculotic drugs, with 42 fragments bound to 11 different binding sites.
Raimond B. G. Ravelli is remembered.