Preregistered Condition-Aware Analysis of Static Structural Descriptors for PET-Hydrolase Activity

Preregistered condition-aware reanalysis following exploratory discovery — NOT a blind confirmatory study for the Beckham 2025 dataset. This archive fixes, before any confirmatory computation, the analysis plan testing whether static descriptors from predicted PET-hydrolase structures carry condition-specific (substrate/pH/temperature) information beyond sequence, rather than failing only as universal activity classifiers. Datasets. Discovery: Erickson 2022 (doi:10.1038/s41467-022-35237-x). Exploratory / preregistered reanalysis: Beckham 2025 (doi:10.1021/acscatal.5c03460). Independent confirmatory set, locked and unexamined: Seo 2025 (doi:10.1126/science.adp5637). Disclosure. The Beckham data have already been explored; all prior observations are disclosed in the archive. Only the new pH-resolved electrostatic descriptors and the locked external set can add confirmatory evidence. Hypotheses: H1 pH-matched electrostatics; H2 structure×condition incremental value; H3 hydrophobic patch on acidic crystalline PET; H4 pH-matched APBS near-neutral; H5 aromatic clamp on amorphous film. Primary tests H1/H2 (α=0.05); secondary H3–H5 under Benjamini–Hochberg FDR 0.10 over 7 tests. Contents: analysis plan (md+pdf), preregistration.yaml, disclosure, external-dataset search, code and data manifests with SHA-256, the enzyme×condition matrix and data-integrity audit, code, tests, and environment. Repo commit 600bf69509cbb416b2460b4858ff933224a10820; archive SHA-256 76478b437233f373cb0a7648372dae2d765a113ec46b9baba8dcc944dba77bfd.