BMRB Entry 34039
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR34039
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Title: Minor form of the recombinant cytotoxin-1 from N. oxiana PubMed: 28749688
Deposition date: 2016-09-08 Original release date: 2017-09-15
Authors: Dubovskii, P.; Dubinnyi, M.; Shulepko, M.; Lyukmanova, E.; Dolgikh, D.; Kirpichnikov, M.; Efremov, R.
Citation: Dubovskii, Peter; Dubinnyi, Maxim; Konshina, Anastasia; Kazakova, Ekaterina; Sorokoumova, Galina; Ilyasova, Tatyana; Shulepko, Mikhail; Chertkova, Rita; Lyukmanova, Ekaterina; Dolgikh, Dmitry; Arseniev, Alexander; Efremov, Roman. "Structural and Dynamic "Portraits" of Recombinant and Native Cytotoxin I from Naja oxiana: How Close Are They?" Biochemistry 56, 4468-4477 (2017).
Assembly members:
entity_1, polymer, 61 residues, 6962.535 Da.
Natural source: Common Name: Central Asian cobra Taxonomy ID: 8657 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Naja oxiana
Experimental source: Production method: recombinant technology Host organism: Escherichia coli BL21(DE3)
Entity Sequences (FASTA):
entity_1: MLKCNKLVPIAYKTCPEGKN
LCYKMFMMSDLTIPVKRGCI
DVCPKNSLLVKYVCCNTDRC
N
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 277 |
| 15N chemical shifts | 61 |
| 1H chemical shifts | 454 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity_1 | 1 |
Entities:
Entity 1, entity_1 61 residues - 6962.535 Da.
| 1 | MET | LEU | LYS | CYS | ASN | LYS | LEU | VAL | PRO | ILE | ||||
| 2 | ALA | TYR | LYS | THR | CYS | PRO | GLU | GLY | LYS | ASN | ||||
| 3 | LEU | CYS | TYR | LYS | MET | PHE | MET | MET | SER | ASP | ||||
| 4 | LEU | THR | ILE | PRO | VAL | LYS | ARG | GLY | CYS | ILE | ||||
| 5 | ASP | VAL | CYS | PRO | LYS | ASN | SER | LEU | LEU | VAL | ||||
| 6 | LYS | TYR | VAL | CYS | CYS | ASN | THR | ASP | ARG | CYS | ||||
| 7 | ASN |
Samples:
sample_1: D2O, [U-99.9% 2H], 5 ± 0.1 v/v; H2O 95 ± 0.1 v/v; HCl 1 ± 0.1 uM; NaOH 3 ± 0.1 uM; recombinant cytotoxin-1, [U-99% 13C; U-99% 15N], 1 ± 0.1 mM
sample_conditions_1: pH: 6.5; pressure: 101325 Pa; temperature: 303 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 3D HNCA | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCACB | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCO | sample_1 | isotropic | sample_conditions_1 |
| 3D HN(COCA)CB | sample_1 | isotropic | sample_conditions_1 |
| 3D HCCH-TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC aliphatic | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY aliphatic | sample_1 | isotropic | sample_conditions_1 |
| 1D watergate | sample_1 | isotropic | sample_conditions_1 |
Software:
CARA v1.8.4, Keller and Wuthrich - chemical shift assignment
CYANA v1.0.6, Guntert, Mumenthaler and Wuthrich - structure calculation
Rosetta v3.3, David Baker - refinement
TOPSPIN v2.0.a, Bruker Biospin - collection
NMR spectrometers:
- Bruker Avance 700 MHz
- Bruker Avance 600 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts