23Na double-rotation NMR of sodium nucleotides leads to the discovery of a new dCMP hendecahydrate
Bibliographic record
Abstract
Obtaining definitive information concerning the coordination environment of sodium ions which balance the negative charges found in nucleotides is a challenging task. We show that high resolution 1D and 2D (23)Na NMR spectra of sodium nucleotides obtained in the solid state with the use of double-rotation (DOR) provide valuable structural information. Sensitive spin diffusion homonuclear correlation experiments are used to establish the relative proximities of various pairs of crystallographically distinct Na sites and to assign the spectral resonances. Additionally, the DOR sidebands are simulated to obtain coordination information which is complementary to that obtained using multiple-quantum magic-angle spinning NMR spectra. These experiments led us to discover a new hendecahydrate of deoxycytidine monophosphate (dCMP), the structure of which is confirmed via single-crystal X-ray diffraction. This hydrate crystallizes reproducibly when deuterated water is used exclusively in the preparation process.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.000 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one source (direct Gemma or distilled Codex), not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".