BMRB Entry 34425
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR34425
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Title: NMR solution structure of Helicobacter pylori TonB-CTD (residues 179-285) PubMed: 32266203
Deposition date: 2019-08-21 Original release date: 2020-03-23
Authors: Ciragan, A.; Heikkinen, H.; Iwai, H.
Citation: Ciragan, Annika; Backlund, Sofia; Mikula, Kornelia; Beyer, Hannes; Samuli Ollila, O.; Iwai, Hideo. "NMR Structure and Dynamics of TonB Investigated by Scar-Less Segmental Isotopic Labeling Using a Salt-Inducible Split Intein" Front. Chem. 8, 136-136 (2020).
Assembly members:
entity_1, polymer, 107 residues, 11614.141 Da.
Natural source: Common Name: Helicobacter pylori Taxonomy ID: 210 Superkingdom: Bacteria Kingdom: not available Genus/species: Helicobacter pylori
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
entity_1: SEGATSEAQAYNPGVSNEFL
MKIQTAISSKNRYPKMAQIR
GIEGEVLVSFTINADGSVTD
IKVVKSNTTDILNHAALEAI
KSAAHLFPKPEETVHLKIPI
AYSLKED
- assigned_chemical_shifts
- spectral_peak_list
| Data type | Count |
| 13C chemical shifts | 453 |
| 15N chemical shifts | 109 |
| 1H chemical shifts | 743 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity_1 | 1 |
Entities:
Entity 1, entity_1 107 residues - 11614.141 Da.
| 1 | SER | GLU | GLY | ALA | THR | SER | GLU | ALA | GLN | ALA | ||||
| 2 | TYR | ASN | PRO | GLY | VAL | SER | ASN | GLU | PHE | LEU | ||||
| 3 | MET | LYS | ILE | GLN | THR | ALA | ILE | SER | SER | LYS | ||||
| 4 | ASN | ARG | TYR | PRO | LYS | MET | ALA | GLN | ILE | ARG | ||||
| 5 | GLY | ILE | GLU | GLY | GLU | VAL | LEU | VAL | SER | PHE | ||||
| 6 | THR | ILE | ASN | ALA | ASP | GLY | SER | VAL | THR | ASP | ||||
| 7 | ILE | LYS | VAL | VAL | LYS | SER | ASN | THR | THR | ASP | ||||
| 8 | ILE | LEU | ASN | HIS | ALA | ALA | LEU | GLU | ALA | ILE | ||||
| 9 | LYS | SER | ALA | ALA | HIS | LEU | PHE | PRO | LYS | PRO | ||||
| 10 | GLU | GLU | THR | VAL | HIS | LEU | LYS | ILE | PRO | ILE | ||||
| 11 | ALA | TYR | SER | LEU | LYS | GLU | ASP |
Samples:
sample_1: TonB, [U-100% 13C; U-100% 15N], 0.5 mM
sample_conditions_1: ionic strength: 20 mM; pH: 6; pressure: 1 atm; temperature: 303 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCO | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCA | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCACB | sample_1 | isotropic | sample_conditions_1 |
| 3D HN(CO)CA | sample_1 | isotropic | sample_conditions_1 |
| 3D HN(CA)CO | sample_1 | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D HCCH-COSY | sample_1 | isotropic | sample_conditions_1 |
| 3D H(CC)(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D (H)CC(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY | sample_1 | isotropic | sample_conditions_1 |
Software:
CcpNMR v2.4.1, CCPN - chemical shift assignment
CYANA v3.0, Guntert, Mumenthaler and Wuthrich - structure calculation
TALOS vN, Cornilescu, Delaglio and Bax - chemical shift assignment
Amber v14, Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman - refinement
PSVS v1.5, Bhattacharya and Montelione - data analysis
NMR spectrometers:
- Bruker AVANCE 850 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts