Input data and scripts for: Directional analysis of electron-density maps by spherical-harmonic Fourier filtering

Input data and scripts for Panjikar, Weiss & Jayatilaka, “Directional analysis of electron-density maps by spherical-harmonic Fourier filtering” (Acta Crystallographica Section A, submitted). The archive contains the input data and the scripts that compute every number, table and figure of the paper and its Supplementary material. Input data: urea and Gly–Ala (observed amplitudes with phases from Hirshfeld atom refinement, and the HAR models); the 0.97 Å β-lactamase structure 6MU9 (deposited model, map coefficients, re-refinement input and three re-refined models); and five PDB-REDO structures at 1.24–2.40 Å. Results are not included: they are regenerated by running seven steps (02_prepare to 08_figures, about 20 min in total), and each step checks its results against reference values stored with the scripts. README.md describes the folders, the steps and which script produces which result; SHA256SUMS.txt lists checksums for all files. Software: sph-map 11.8.0, https://github.com/ARappp/sph-map (environment-paper.yml gives the Python environment used). Licence: data CC BY 4.0; scripts BSD 3-Clause (LICENSE.txt). Third-party inputs should also be cited at source: urea (Birkedal et al., 2004; Hupf et al., 2023; CCDC 2182609), Gly–Ala (Capelli et al., 2014, IUCrJ 1, 361–379), PDB entry 6MU9, and PDB-REDO entries 4Y44, 3X3R, 3UME, 3LA9 and 4GYB (Joosten et al., 2014).