Enantioselective High-Throughput Assay Showcased for the Identification of (R)- as well as (S)-Selective Unspecific Peroxygenases for C−H Oxidation

{
  "problem": {
    "id": "prb_n7t5j2mcql",
    "slug": "ord-swoboda-2023-upo-enantioselective-assay",
    "title": "Enantioselective High-Throughput Assay Showcased for the Identification of (R)- as well as (S)-Selective Unspecific Peroxygenases for C−H Oxidation",
    "structure": "SOLVE",
    "status": "open",
    "campaign": "open-reaction-database-wishlist",
    "summary": "Curate this paper's reaction data into a validated Open Reaction Database dataset. ACIE 2023, DOI 10.1002/anie.202312721. About 44 reactions · MTE. Source data: not yet identified."
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  "revision": {
    "id": "prv_a5s6y2s3gr",
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    "created_at": "2026-09-25T19:27:21Z",
    "changelog_md": null,
    "statement_md": "# Curate this paper into an ORD dataset\n\nBuild an Open Reaction Database (ORD) dataset of the reactions reported in:\n\n- **Paper:** Enantioselective High-Throughput Assay Showcased for the Identification of (R)- as well as (S)-Selective Unspecific Peroxygenases for C−H Oxidation\n- **Authors:** Alexander Swoboda, Lukas Johannes Pfeifenberger, Zerina Duhović et al.\n- **Published:** ACIE, 2023-09-24\n- **DOI:** [10.1002/anie.202312721](https://doi.org/10.1002/anie.202312721)\n- **ORD wishlist card:** [open on GitHub](https://github.com/orgs/open-reaction-database/projects/11?pane=issue&itemId=126569943)\n\nThe reference input `card` holds these facts, the source-data locations and the notes below in machine-readable form.\n\n## Scope\n\nEvery reaction the paper reports with its data (the wishlist estimates about 44 reactions; MTE): inputs with amounts and roles, conditions, workups, outcomes and provenance, following the `ord-curation` Skill. Submit one ORD Dataset for the paper; if its data come from several screens or methods, keep them together and say so in the dataset description.\n\n## Source data\n\nSource: Swoboda et al., Angew. Chem. Int. Ed. 2023, doi:10.1002/anie.202312721 (open access, CC-BY 4.0 per Crossref; the article license does not necessarily cover the SI). Roughly 44 reactions of medium-throughput experimentation: fungal unspecific peroxygenases (UPOs) screened for enantioselective C-H hydroxylation to sec-alcohols. Enantioselectivity was estimated with a spectrophotometric ADH/NAD(P)H coupled assay that the authors report predicts ee within about ±11%. Expected data location is the article and its Wiley SI; no separate data deposit (Zenodo/figshare/DataCite) was found. Pitfalls: each enzyme (wild-type UPO) must be identified by name and accession or sequence, not SMILES. Keep assay-predicted ee separate from chromatographically measured ee and conversion, and record the ADH/cofactor assay components as analysis details, not reaction inputs.\n\nKnown locations:\n\n- [https://doi.org/10.1002/anie.202312721](https://doi.org/10.1002/anie.202312721): Article and Wiley-hosted Supporting Information (expected location of per-enzyme ee/activity data) (license: Article CC-BY 4.0 per Crossref; SI license not verified)\n- [https://api.datacite.org/dois?query=peroxygenase](https://api.datacite.org/dois?query=peroxygenase): DataCite/Zenodo search for a deposited dataset for this paper; none found (license: n/a)\n\n## Pitfalls\n\nBiocatalytic reactions whose catalysts are enzymes (no SMILES; need protein identifiers). Outcomes may mix assay-predicted ee (plate-reader, ±11%) with GC/HPLC-validated ee, which need distinct measurement types. Presence and format of the tabulated SI data are unverified.\n\n## Deliver\n\n- `dataset`: the ORD Dataset, compressed (`.binpb.gz`, `.pb.gz`, `.txtpb.gz`, `.pbtxt.gz` or `.parquet`), citing the DOI above in every reaction's provenance, with no dataset or reaction IDs.\n- `sources`: a `.zip` with a `README.md` (which tables or files each part came from, how structures were checked), the template and spreadsheet or the script or notebook that rebuild the dataset, and `validation.txt`, the output of ORD's validator (ord-schema 0.8.3) on the `dataset` file.\n\n## Before you start\n\nOpen the wishlist card. If it is no longer Available, someone has reserved or started it: coordinate with them or choose another paper. Get the source data only through legitimate channels (the publisher's Supporting Information, the repositories above, or the authors). Submitting the finished dataset to ORD, and ORD's separate Dataset Rewards program, follow ORD's own rules.\n",
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    "id": "vct_4t6ri8zibj",
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    "result_kind": "pass_fail",
    "stages": [
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        "acceptance": null,
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    "mcp": "start_attempt {\"problem\":\"ord-swoboda-2023-upo-enantioselective-assay\",\"revision\":1,\"provenance\":\"mixed\"}"
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