BMRB Entry 30385
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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/BMR30385
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Title: Solution structure of conotoxin reg3b PubMed: 29283511
Deposition date: 2017-12-18 Original release date: 2018-01-19
Authors: Mari, F.; Dovell, S.
Citation: Franco, Aldo; Dovell, Sanaz; Moller, Carolina; Grandal, Meghan; Clark, Evan; Mari, Frank. "Structural plasticity of mini-M conotoxins - expression of all mini-M subtypes by Conus regius." FEBS J. 285, 887-902 (2018).
Assembly members:
entity_1, polymer, 15 residues, 1678.076 Da.
Natural source: Common Name: Crown cone Taxonomy ID: 101314 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Conus regius
Experimental source: Production method: na
Entity Sequences (FASTA):
entity_1: CCTALCSRYHCLPCC
- assigned_chemical_shifts
| Data type | Count |
| 1H chemical shifts | 86 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity_1 | 1 |
Entities:
Entity 1, entity_1 15 residues - 1678.076 Da.
| 1 | CYS | CYS | THR | ALA | LEU | CYS | SER | ARG | TYR | HIS | ||||
| 2 | CYS | LEU | PRO | CYS | CYS |
Samples:
sample_1: reg3b 1.275 mM; D2O, [U-99% 2H], 10%; TSP 0.025 mM; H2O 90%
sample_conditions_1: pH: 3.5; pressure: 1 atm; temperature: 298 K
sample_conditions_2: pH: 3.5; pressure: 1 atm; temperature: 273 K
sample_conditions_3: pH: 3.5; pressure: 1 atm; temperature: 283 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D_NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D_TOCSY | sample_1 | isotropic | sample_conditions_1 |
| DQF-COSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_2 |
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_2 |
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_3 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_3 |
| 1D 1H exchange | sample_1 | isotropic | sample_conditions_3 |
Software:
VNMR, Varian - processing
X-PLOR NIH v2.21, Schwieters, Kuszewski, Tjandra and Clore - structure calculation
SPARKY, Goddard - chemical shift assignment, peak picking
X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - refinement
AQUA, Rullmann, Doreleijers and Kaptein - data analysis
Procheck, Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Thornton - data analysis
NMR spectrometers:
- Varian INOVA 900 MHz
- Varian INOVA 500 MHz