BMRB Entry 36019
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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/BMR36019
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Title: Solution structure of rattusin PubMed: 28345637
Deposition date: 2016-09-11 Original release date: 2017-04-11
Authors: Lee, C.; Min, H.
Citation: Min, Hye Jung; Yun, Hyosuk; Ji, Sehyeon; Rajasekaran, Ganesan; Kim, Jae Il; Kim, Jeong-Sun; Shin, Song Yub; Lee, Chul Won. "Rattusin structure reveals a novel defensin scaffold formed by intermolecular disulfide exchanges." Sci. Rep. 7, 45282-45282 (2017).
Assembly members:
Defensin alpha-related sequence 1, polymer, 31 residues, 3657.355 Da.
Natural source: Common Name: Rat Taxonomy ID: 10116 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Rattus norvegicus
Experimental source: Production method: chemical synthesis Host organism: unidentified
Entity Sequences (FASTA):
Defensin alpha-related sequence 1: LRVRRTLQCSCRRVCRNTCS
CIRLSRSTYAS
- assigned_chemical_shifts
- spectral_peak_list
| Data type | Count |
| 1H chemical shifts | 186 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity_1, 1 | 1 |
| 2 | entity_1, 2 | 1 |
Entities:
Entity 1, entity_1, 1 31 residues - 3657.355 Da.
| 1 | LEU | ARG | VAL | ARG | ARG | THR | LEU | GLN | CYS | SER | ||||
| 2 | CYS | ARG | ARG | VAL | CYS | ARG | ASN | THR | CYS | SER | ||||
| 3 | CYS | ILE | ARG | LEU | SER | ARG | SER | THR | TYR | ALA | ||||
| 4 | SER |
Samples:
sample_1: rattusin 1.0 ± 0.2 mM; Sodium phosphate 10 mM; NaCl 50 mM; H2O 90%; D2O, [U-2H], 10%
sample_conditions_1: ionic strength: 50 mM; pH: 6.5; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H TOCSY | sample_1 | anisotropic | sample_conditions_1 |
| 2D DQF-COSY | sample_1 | anisotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_1 | anisotropic | sample_conditions_1 |
Software:
CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation
NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing
NMRView, Johnson, One Moon Scientific - chemical shift assignment, peak picking
X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - refinement
NMR spectrometers:
- Bruker Avance 600 MHz