BMRB Entry 31113
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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/BMR31113
MolProbity Validation Chart
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NMR-STAR v3 text file.
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Title: Carboxy terminus of Oleate Hydratase in phosphate buffer PubMed: 38211817
Deposition date: 2023-10-17 Original release date: 2024-01-26
Authors: Grace, C.; Radka, C.
Citation: Radka, Christopher; Grace, Christy; Hasdemir, Hale; Li, Yupeng; Rodriguez, Carlos; Rodrigues, Patrick; Oldham, Michael; Qayyum, M Zuhaib; Pitre, Aaron; MacCain, William; Kalathur, Ravi; Tajkhorshid, Emad; Rock, Charles. "The carboxy terminus causes interfacial assembly of oleate hydratase on a membrane bilayer" J. Biol. Chem. ., .-. (2024).
Assembly members:
entity_1, polymer, 42 residues, 4906.807 Da.
Natural source: Common Name: Staphylococcus aureus Taxonomy ID: 1545806 Superkingdom: Bacteria Kingdom: not available Genus/species: Staphylococcus aureus
Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: shuttle vector pBUS1-Pcap
Entity Sequences (FASTA):
entity_1: NDHQDLREITKDSKMQKLAL
AGFLKKIKGTYIESLLKEHK
LL
- assigned_chemical_shifts
- spectral_peak_list
| Data type | Count |
| 13C chemical shifts | 156 |
| 15N chemical shifts | 39 |
| 1H chemical shifts | 336 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | unit_1 | 1 |
Entities:
Entity 1, unit_1 42 residues - 4906.807 Da.
| 1 | ASN | ASP | HIS | GLN | ASP | LEU | ARG | GLU | ILE | THR | ||||
| 2 | LYS | ASP | SER | LYS | MET | GLN | LYS | LEU | ALA | LEU | ||||
| 3 | ALA | GLY | PHE | LEU | LYS | LYS | ILE | LYS | GLY | THR | ||||
| 4 | TYR | ILE | GLU | SER | LEU | LEU | LYS | GLU | HIS | LYS | ||||
| 5 | LEU | LEU |
Samples:
sample_1: Carboxy terminus of Oleate Hydratase 2 mM; potassium phosphate 50 mM; TRIS 20 mM
sample_conditions_1: ionic strength: 50 mM; pH: 6; pressure: 1 atm; temperature: 303 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H COSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
Software:
NMRFAM-SPARKY, Woonghee Lee - chemical shift assignment, peak picking
CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation
CNS, Brunger, Adams, Clore, Gros, Nilges and Read - refinement
NMR spectrometers:
- Bruker AVANCE NEO 600 MHz
Download HSQC peak lists in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts