BMRB Entry 34235
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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/BMR34235
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Title: Solution NMR structure of Pseudomonas aeruginosa TonB CTD PubMed: 30186676
Deposition date: 2018-01-19 Original release date: 2018-08-03
Authors: Oeemig, J.; Samuli Ollila, O.; Heikkinen, H.; Iwai, H.
Citation: Oeemig, Jesper; Ollila, O; Iwai, Hideo. "The NMR structure of the C-terminal domain of TonB protein from Pseudomonas aeruginosa" PeerJ 6, e5412-e5412 (2018).
Assembly members:
entity_1, polymer, 99 residues, 11503.448 Da.
Natural source: Common Name: Pseudomonas aeruginosa Taxonomy ID: 287 Superkingdom: Bacteria Kingdom: not available Genus/species: Pseudomonas aeruginosa
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
entity_1: SHMGSLNDSDIKPLRMDPPV
YPRMAQARGIEGRVKVLFTI
TSDGRIDDIQVLESVPSRMF
DREVRQAMAKWRFEPRVSGG
KIVARQATKMFFFKIEKRR
- assigned_chemical_shifts
- spectral_peak_list
| Data type | Count |
| 13C chemical shifts | 438 |
| 15N chemical shifts | 102 |
| 1H chemical shifts | 721 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity_1 | 1 |
Entities:
Entity 1, entity_1 99 residues - 11503.448 Da.
| 1 | SER | HIS | MET | GLY | SER | LEU | ASN | ASP | SER | ASP | ||||
| 2 | ILE | LYS | PRO | LEU | ARG | MET | ASP | PRO | PRO | VAL | ||||
| 3 | TYR | PRO | ARG | MET | ALA | GLN | ALA | ARG | GLY | ILE | ||||
| 4 | GLU | GLY | ARG | VAL | LYS | VAL | LEU | PHE | THR | ILE | ||||
| 5 | THR | SER | ASP | GLY | ARG | ILE | ASP | ASP | ILE | GLN | ||||
| 6 | VAL | LEU | GLU | SER | VAL | PRO | SER | ARG | MET | PHE | ||||
| 7 | ASP | ARG | GLU | VAL | ARG | GLN | ALA | MET | ALA | LYS | ||||
| 8 | TRP | ARG | PHE | GLU | PRO | ARG | VAL | SER | GLY | GLY | ||||
| 9 | LYS | ILE | VAL | ALA | ARG | GLN | ALA | THR | LYS | MET | ||||
| 10 | PHE | PHE | PHE | LYS | ILE | GLU | LYS | ARG | ARG |
Samples:
sample_1: PaTonB96, [U-99% 13C; U-99% 15N], 1 mM; NaPO4 buffer 20 mM
sample_conditions_1: ionic strength: 20 mM; pH: 6; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 3D HNCACB | sample_1 | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCO | sample_1 | isotropic | sample_conditions_1 |
| 3D HN(CA)CO | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC ct | sample_1 | isotropic | sample_conditions_1 |
| 3D HCCH-COSY | sample_1 | isotropic | sample_conditions_1 |
| 3D HN(CO)CA | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCA | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 3D HBHA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D (H)CCCO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D H(CCO)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 |
| (HB)CB(CGCDCE)HE | sample_1 | isotropic | sample_conditions_1 |
| (HB)CB(CGCD)HD | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC aromatic | sample_1 | isotropic | sample_conditions_1 |
Software:
AMBER v14, Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman - refinement
CYANA v3.0, Guntert, Mumenthaler and Wuthrich - structure calculation
CcpNMR v2.4.1, CCPN - chemical shift assignment
NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing
NMR spectrometers:
- Varian INOVA 800 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts