BMRB Entry 4320
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR4320
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Citation: Volkman, Brian; Wilkens, Steven; Westler, William; Lee, Andrew; Beger, Richard; Xia, Bin; Markley, John. "Redox-dependent magnetic alignment of Clostridium pasterianum rubredoxin:
measurement of magnetic susceptibility anisotropy and prediction of
pseudocontact shift contributions" J. Am. Chem. Soc. 121, 4677-4688 (1999).
Assembly members:
rubredoxin peptide, polymer, 54 residues, 6040 Da.
FE2, non-polymer, 55.845 Da.
Natural source: Common Name: C. pasteurianum Taxonomy ID: 1501 Superkingdom: Eubacteria Kingdom: not available Genus/species: Clostridium pasteurianum
Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET3a
Entity Sequences (FASTA):
rubredoxin peptide: MKKYTCTVCGYIYNPEDGDP
DNGVNPGTDFKDIPDDWVCP
LCGVGKDQFEEVEE
- coupling_constants
- RDCs
| Data type | Count |
| coupling constants | 109 |
| residual dipolar couplings | 53 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | Reduced Rubredoxin | 1 |
| 2 | FE2 | 2 |
Entities:
Entity 1, Reduced Rubredoxin 54 residues - 6040 Da.
| 1 | MET | LYS | LYS | TYR | THR | CYS | THR | VAL | CYS | GLY | ||||
| 2 | TYR | ILE | TYR | ASN | PRO | GLU | ASP | GLY | ASP | PRO | ||||
| 3 | ASP | ASN | GLY | VAL | ASN | PRO | GLY | THR | ASP | PHE | ||||
| 4 | LYS | ASP | ILE | PRO | ASP | ASP | TRP | VAL | CYS | PRO | ||||
| 5 | LEU | CYS | GLY | VAL | GLY | LYS | ASP | GLN | PHE | GLU | ||||
| 6 | GLU | VAL | GLU | GLU |
Entity 2, FE2 - Fe - 55.845 Da.
| 1 | FE2 |
Samples:
sample_one: rubredoxin peptide, [U-15N], 4 – 6 mM; phosphate buffer 50 mM
sample_two: rubredoxin peptide, [U-13C], 4 – 6 mM; phosphate buffer 50 mM
conditions_one: pH: 6.0; temperature: 283 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| not available | sample_two | not available | conditions_one |
| not available | sample_one | not available | conditions_one |
Software:
FELIX95, Molecular Simulations - process raw NMR spectral data from spectrometers
in-house FORTRAN program - Perform Levenberg-Marquart non-linear least-squares 2- 3- or 4-parameter fit of dipolar coupling data to extract one-bond NH or CH couplings.
NMR spectrometers:
- Bruker DMX 750 MHz
- Bruker DMX 400 MHz