BMRB Entry 30747
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30747
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Title: Solution NMR structure of the orbitide xanthoxycyclin D PubMed: 32817170
Deposition date: 2020-04-28 Original release date: 2020-08-18
Authors: Rosengren, K.; Payne, C.
Citation: Fisher, Mark; Payne, Colton; Chetty, Thaveshini; Crayn, Darren; Berkowitz, Oliver; Whelan, James; Rosengren, K Johan; Mylne, Joshua. "The genetic origin of evolidine, the first cyclopeptide discovered in plants, and related orbitides" J. Biol. Chem. 295, 14510-14521 (2020).
Assembly members:
entity_1, polymer, 8 residues, 833.971 Da.
Natural source: Common Name: Melicope xanthoxyloides Taxonomy ID: 1312821 Superkingdom: Eukaryota Kingdom: Viridiplantae Genus/species: Melicope xanthoxyloides
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
entity_1: GTVAVQFL
- assigned_chemical_shifts
- spectral_peak_list
| Data type | Count |
| 13C chemical shifts | 20 |
| 1H chemical shifts | 45 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | unit_1 | 1 |
Entities:
Entity 1, unit_1 8 residues - 833.971 Da.
| 1 | GLY | THR | VAL | ALA | VAL | GLN | PHE | LEU |
Samples:
sample_1: Xanthoxycyclin D 8 ± 0.2 mg/mL
sample_conditions_1: ionic strength: 0 mM; pH: 3.5; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D DQF-COSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
Software:
CNS v1.2, Brunger, Adams, Clore, Gros, Nilges and Read - refinement, structure calculation
CYANA v3.97, Guntert, Mumenthaler and Wuthrich - refinement, structure calculation
CARA, Keller and Wuthrich - chemical shift assignment, peak picking
TopSpin v4.0.3, Bruker Biospin - processing
NMR spectrometers:
- Bruker AVANCE III 700 MHz