BMRB Entry 15724
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR15724
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Citation: Schmidt, Jurgen; Blumel, Markus; Lohr, Frank; Ruterjans, Heinz. "Self-consistent 3J coupling analysis for the joint calibration of Karplus coefficients and evaluation of torsion angles" J. Biomol. NMR 14, 1-12 (1999).
Assembly members:
Flavodoxin, polymer, 147 residues, 16300 Da.
FLAVIN MONONUCLEOTIDE, non-polymer, 456.344 Da.
Natural source: Common Name: Desulfovibrio vulgaris Taxonomy ID: 881 Superkingdom: Bacteria Kingdom: not available Genus/species: Desulfovibrio vulgaris
Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pDKFL300
| Data type | Count |
| coupling constants | 800 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | protein | 1 |
| 2 | ligand | 2 |
Entities:
Entity 1, protein 147 residues - 16300 Da.
| 1 | PRO | LYS | ALA | LEU | ILE | VAL | TYR | GLY | SER | THR | ||||
| 2 | THR | GLY | ASN | THR | GLU | TYR | THR | ALA | GLU | THR | ||||
| 3 | ILE | ALA | ARG | GLU | LEU | ALA | ASP | ALA | GLY | TYR | ||||
| 4 | GLU | VAL | ASP | SER | ARG | ASP | ALA | ALA | SER | VAL | ||||
| 5 | GLU | ALA | GLY | GLY | LEU | PHE | GLU | GLY | PHE | ASP | ||||
| 6 | LEU | VAL | LEU | LEU | GLY | CYS | SER | THR | TRP | GLY | ||||
| 7 | ASP | ASP | SER | ILE | GLU | LEU | GLN | ASP | ASP | PHE | ||||
| 8 | ILE | PRO | LEU | PHE | ASP | SER | LEU | GLU | GLU | THR | ||||
| 9 | GLY | ALA | GLN | GLY | ARG | LYS | VAL | ALA | CYS | PHE | ||||
| 10 | GLY | CYS | GLY | ASP | SER | SER | TYR | GLU | TYR | PHE | ||||
| 11 | CYS | GLY | ALA | VAL | ASP | ALA | ILE | GLU | GLU | LYS | ||||
| 12 | LEU | LYS | ASN | LEU | GLY | ALA | GLU | ILE | VAL | GLN | ||||
| 13 | ASP | GLY | LEU | ARG | ILE | ASP | GLY | ASP | PRO | ARG | ||||
| 14 | ALA | ALA | ARG | ASP | ASP | ILE | VAL | GLY | TRP | ALA | ||||
| 15 | HIS | ASP | VAL | ARG | GLY | ALA | ILE |
Entity 2, ligand - C17 H21 N4 O9 P - 456.344 Da.
| 1 | FMN |
Samples:
doubly_labeled: Flavodoxin, [U-98% 13C; U-98% 15N], 2.1 mM; potassium phosphate 10 mM; D2O 5%; H2O 95%
singly_labeled: Flavodoxin, [U-98% 15N], 4.5 mM; potassium phosphate 10 mM; D2O 5%; H2O 95%
sample_conditions_1: temperature: 300 K; pH: 7.0; pressure: 1 atm
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| constant-time J-modulated 1H,15N HMQC | singly_labeled | isotropic | sample_conditions_1 |
| 3D heteronuclear relayed E.COSY | doubly_labeled | isotropic | sample_conditions_1 |
| 3D CO-coupled (H)CANNH | doubly_labeled | isotropic | sample_conditions_1 |
| 3D Cb-coupled (H)CANNH | doubly_labeled | isotropic | sample_conditions_1 |
| 3D HN-coupled HNCACB | doubly_labeled | isotropic | sample_conditions_1 |
| 3D Ha-coupled H(N)CA,CO-E.COSY | doubly_labeled | isotropic | sample_conditions_1 |
| 3D CO-coupled (H)NCAHA | doubly_labeled | isotropic | sample_conditions_1 |
| 3D CO-coupled H(N)CA,CO-E.COSY | doubly_labeled | isotropic | sample_conditions_1 |
| 3D Cb-coupled H(N)CA,CO-E.COSY | doubly_labeled | isotropic | sample_conditions_1 |
| 3D CO-coupled HNCACB | doubly_labeled | isotropic | sample_conditions_1 |
Software:
UXNMR, Bruker Biospin - collection, processing
jeval, JM Schmidt - data analysis, multiplet simulation, coupling constant extraction
NMR spectrometers:
- Bruker DMX 600 MHz
- Bruker AMX 600 MHz