BMRB Entry 25137
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR25137
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Title: Ligand-induced folding of a receiver domain PubMed: 25629646
Deposition date: 2014-08-08 Original release date: 2015-02-09
Authors: Ocasio, Victor; Correa, Fernando; Gardner, Kevin
Citation: Ocasio, Victor; Correa, Fernando; Gardner, Kevin. "Ligand-induced folding of a two-component signaling receiver domain" Biochemistry 54, 1353-1363 (2015).
Assembly members:
EL_LovR, polymer, 125 residues, 13259.346 Da.
BERYLLIUM TRIFLUORIDE ION, non-polymer, 66.007 Da.
MAGNESIUM ION, non-polymer, 24.305 Da.
Natural source: Common Name: a-proteobacteria Taxonomy ID: 314225 Superkingdom: Bacteria Kingdom: not available Genus/species: Erythrobacter litoralis
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
EL_LovR: GAMGMPKVLVLEDEPLIAMN
LQYAFEDEGAEVVVAATCEQ
ALKSLADNPIDVAVLDVNLG
PKSHCGPVADALKQRAIPFI
LHTGDLDRHGELLRKIDAPV
MAKPADTSDVAKRALEMCGG
DKEPA
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 530 |
| 15N chemical shifts | 121 |
| 1H chemical shifts | 877 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | EL_LovR | 1 |
| 2 | BERYLLIUM TRIFLUORIDE ION | 2 |
| 3 | Magnesium | 3 |
Entities:
Entity 1, EL_LovR 125 residues - 13259.346 Da.
Residues 1-4 is residual TEV protease tag
| 1 | GLY | ALA | MET | GLY | MET | PRO | LYS | VAL | LEU | VAL | ||||
| 2 | LEU | GLU | ASP | GLU | PRO | LEU | ILE | ALA | MET | ASN | ||||
| 3 | LEU | GLN | TYR | ALA | PHE | GLU | ASP | GLU | GLY | ALA | ||||
| 4 | GLU | VAL | VAL | VAL | ALA | ALA | THR | CYS | GLU | GLN | ||||
| 5 | ALA | LEU | LYS | SER | LEU | ALA | ASP | ASN | PRO | ILE | ||||
| 6 | ASP | VAL | ALA | VAL | LEU | ASP | VAL | ASN | LEU | GLY | ||||
| 7 | PRO | LYS | SER | HIS | CYS | GLY | PRO | VAL | ALA | ASP | ||||
| 8 | ALA | LEU | LYS | GLN | ARG | ALA | ILE | PRO | PHE | ILE | ||||
| 9 | LEU | HIS | THR | GLY | ASP | LEU | ASP | ARG | HIS | GLY | ||||
| 10 | GLU | LEU | LEU | ARG | LYS | ILE | ASP | ALA | PRO | VAL | ||||
| 11 | MET | ALA | LYS | PRO | ALA | ASP | THR | SER | ASP | VAL | ||||
| 12 | ALA | LYS | ARG | ALA | LEU | GLU | MET | CYS | GLY | GLY | ||||
| 13 | ASP | LYS | GLU | PRO | ALA |
Entity 2, BERYLLIUM TRIFLUORIDE ION - Be F3 - 66.007 Da.
| 1 | BEF |
Entity 3, Magnesium - Mg - 24.305 Da.
| 1 | MG |
Samples:
sample_1: sodium azide 3 mM; DTT 1 mM; HEPES 20 mM; AEBSF protease inhibitor 1.8 mg/mL; D2O 10%; EL_LovR, [U-100% 13C; U-100% 15N], 500 uM; Beryllium fluoride 15 mM; Magnesium Chloride 10 mM; H2O 90%
sample_conditions_1: ionic strength: 0 M; pH: 7.5; pressure: 1 atm; temperature: 273 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | 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 HNCACB | sample_1 | isotropic | sample_conditions_1 |
| 3D H(CCO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D C(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D HCCH-TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
Software:
ARIA v2.3, Linge, O'Donoghue and Nilges - refinement, structure solution
NMRView v9.0.0-b114, Johnson, One Moon Scientific - chemical shift assignment, data analysis, peak picking
NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing
VNMRJ, Varian - collection
NMR spectrometers:
- Varian INOVA 800 MHz
- Varian INOVA 600 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts