Structural opportunity and native context constrain copper-client inference from predicted protein structures

Dataset supporting the manuscript “Structural opportunity and native context constrain metal-client inference from predicted protein structures.” It contains the public Medicago truncatula R108 input sequences, frozen endpoint and prediction specifications, processed protein-level tables, figure-source data, analysis scripts, and versioned structure-prediction outputs used to compare NCC1 pull-down candidates with matched background proteins. The primary FreeSASA-corrected endpoint identified recurrent metal-donor geometries in 17/93 candidates and 10/74 comparison proteins. The files support reproducibility of the opportunity-normalized, matched, adjusted, family-cluster-aware, sensitivity, robustness, and functional-context analyses. This record is linked to the public GitHub repository https://github.com/chuqingnan/ncc1-structure-calibration. Version 1.0.1-submission adds the machine-readable supplementary workbook (Supplemental Tables S1–S11) used for the New Crops submission.