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Clarify Chemistry_001 structure identities and atom coverage - #15

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black-yt merged 3 commits into
InternScience:mainfrom
wuyuxin38324:fix/chemistry-001-structure-metadata
Oct 23, 2026
Merged

black-yt merged 3 commits into
InternScience:mainfrom
wuyuxin38324:fix/chemistry-001-structure-metadata

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@wuyuxin38324

@wuyuxin38324 wuyuxin38324 commented Oct 22, 2026 •

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Hi maintainers, thank you for making the task materials available. While checking the supplied structures, we noticed that the two descriptions in Chemistry_001/task_info.json refer to FKBP12鈥揊K506, whereas the files correspond to the UHRF1 tandem Tudor domain鈥揾istone H3 peptide complex in PDB entry 2L3R.

This PR proposes a small correction to those descriptions, including the trimethyllysine-containing H3 peptide and the protein's full-atom coverage. It also links the RCSB source entry so that the molecular identities are easy to verify.

Validation:

  • Parsed the updated JSON and checked that both declared data paths exist.
  • Counted 2,591 protein ATOM records and 161 CA records. All 161 CA residue identities and coordinates match chain A of the first NMR model in RCSB 2L3R.
  • Counted 194 atoms in the SDF, including hydrogens. All 90 non-hydrogen atoms match chain B of that RCSB model by element and coordinates rounded to 0.001 脜.
  • Compared the JSON objects: the only changed fields are the two data descriptions.

This addresses the structure-description question in #14. We would appreciate your review, particularly if there is additional preparation provenance that should be reflected in the descriptions. Thank you!

@wuyuxin38324 wuyuxin38324 changed the title Fix Chemistry_001 UHRF1鈥揌3 structure metadata Clarify Chemistry_001 structure identities and atom coverage Oct 22, 2026
@black-yt
black-yt merged commit 60a69b8 into InternScience:main Oct 23, 2026
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