BMRB Entry 15725
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR15725
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Title: 3J coupling constants related to the chi1-torsions in oxidised Flavodoxin from Desulfovibrio vulgaris (Hildenborough) PubMed: 11459487
Deposition date: 2008-04-13 Original release date: 2008-04-22
Authors: Schmidt, Jurgen; Lohr, Frank
Citation: Perez, Carlos; Lohr, Frank; Ruterjans, Heinz; Schmidt, Jurgen. "Self-consistent Karplus parametrization of 3J couplings depending on the polypeptide side-chain torsion chi1" J. Am. Chem. Soc. 123, 7081-7093 (2001).
Assembly members:
Flavodoxin, polymer, 147 residues, 16300 Da.
FMN, 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
Entity Sequences (FASTA):
Flavodoxin: PKALIVYGSTTGNTEYTAET
IARELADAGYEVDSRDAASV
EAGGLFEGFDLVLLGCSTWG
DDSIELQDDFIPLFDSLEET
GAQGRKVACFGCGDSSYEYF
CGAVDAIEEKLKNLGAEIVQ
DGLRIDGDPRAARDDIVGWA
HDVRGAI
| Data type | Count |
| coupling constants | 749 |
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: pH: 7.0; pressure: 1 atm; temperature: 300 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 3D HA[HN,HB](CACO)NH | doubly_labeled | isotropic | sample_conditions_1 |
| 3D HACAHB | doubly_labeled | isotropic | sample_conditions_1 |
| 3D HNHB | singly_labeled | isotropic | sample_conditions_1 |
| 3D HN(CO)HB modified | doubly_labeled | isotropic | sample_conditions_1 |
| 3D ct-HMQC-COSY | doubly_labeled | isotropic | sample_conditions_1 |
| 3D HCGHA | doubly_labeled | isotropic | sample_conditions_1 |
| 3D ct-HTQC-COSY | doubly_labeled | isotropic | sample_conditions_1 |
| 3D [15N,1H]-TROSY-HNCG | doubly_labeled | isotropic | sample_conditions_1 |
| 3D [15N,1H]-TROSY-HN(CO)CG | doubly_labeled | isotropic | sample_conditions_1 |
| 3D HNCO modified | doubly_labeled | isotropic | sample_conditions_1 |
| 3D HN(CO)CO | doubly_labeled | isotropic | sample_conditions_1 |
Software:
UXNMR, Bruker Biospin - collection, processing
jeval, JM Schmidt - coupling constant extraction, data analysis, multiplet simulation
NMR spectrometers:
- Bruker DMX 600 MHz
- Bruker DRX 800 MHz