Structural determinants of protein–electrode electron transfer: accessibility, redox relays, conformational gating, and assembly effects

This repository contains the structural datasets, analysis scripts, processed coordinates, numerical descriptors, and figure source data supporting the study “Structural determinants of protein–electrode electron transfer: accessibility, redox relays, conformational gating, and assembly effects.”The deposited materials include curated metadata for experimentally resolved redox proteins, planar electrode-accessibility calculations (Dmin, D05, D10, D50, F15, F20, and F25), quaternary-assembly shielding analyses, conformational comparisons, redox-relay distance measurements, external-validation datasets, summary mechanistic matrices, and scripts used to generate the reported analyses and figures.The dataset covers representative heme-, copper-, flavin-, molybdenum-, and Fe–S-containing redox proteins and includes external validation with copper nitrite reductase and [NiFe]-hydrogenase.All original experimental protein structures were obtained from the Protein Data Bank and are identified by their PDB accession codes in the accompanying metadata. The repository is intended to support reproducibility, independent verification, and reuse of the structural workflow for protein–electrode electron-transfer studies.