BMRB Entry 17751
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR17751
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Title: Solution structure of Diiron protein in presence of 8 eq Zn2+, Northeast Structural Genomics consortium target OR21
Deposition date: 2011-06-29 Original release date: 2011-08-25
Authors: Pires, Macros; Wu, Yibing; Mills, Jeffrey; Reig, Amanda; Englander, Walter; DeGrado, William; Szyperski, Thomas
Citation: Pires, Macros; Wu, Yibing; Mills, Jeffrey; Reig, Amanda; Englander, Walter; DeGrado, William; Szyperski, Thomas. "Solution structure of Diiron protein in presence of 8 eq Zn2+" Not known ., .-..
Assembly members:
Diiron, polymer, 115 residues, 13489.420 Da.
ZIN, non-polymer, 236.269 Da.
ZN, non-polymer, 65.409 Da.
Natural source: Common Name: E. coli Taxonomy ID: 562 Superkingdom: Bacteria Kingdom: not available Genus/species: Escherichia coli
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
Diiron: MDELRELLKAEQQGIKILKE
VLKKAKEGDEQELARLNQEI
VKAEKQGVKVYKEAAEKARN
PEKRQVIDKILEDEEKHIEW
HKAASKQGNAEQFASLVQQH
LQDEQRHVEEIEKKN
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 404 |
| 15N chemical shifts | 126 |
| 1H chemical shifts | 865 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | Diiron | 1 |
| 2 | 7-(PYRIDIN-2-YLMETHYL)QUINOLIN-8-OL_1 | 2 |
| 3 | 7-(PYRIDIN-2-YLMETHYL)QUINOLIN-8-OL_2 | 2 |
| 4 | 7-(PYRIDIN-2-YLMETHYL)QUINOLIN-8-OL_3 | 2 |
| 5 | Zinc Ion 1 | 3 |
| 6 | Zinc Ion 2 | 3 |
| 7 | Zinc Ion 3 | 3 |
Entities:
Entity 1, Diiron 115 residues - 13489.420 Da.
| 1 | MET | ASP | GLU | LEU | ARG | GLU | LEU | LEU | LYS | ALA | ||||
| 2 | GLU | GLN | GLN | GLY | ILE | LYS | ILE | LEU | LYS | GLU | ||||
| 3 | VAL | LEU | LYS | LYS | ALA | LYS | GLU | GLY | ASP | GLU | ||||
| 4 | GLN | GLU | LEU | ALA | ARG | LEU | ASN | GLN | GLU | ILE | ||||
| 5 | VAL | LYS | ALA | GLU | LYS | GLN | GLY | VAL | LYS | VAL | ||||
| 6 | TYR | LYS | GLU | ALA | ALA | GLU | LYS | ALA | ARG | ASN | ||||
| 7 | PRO | GLU | LYS | ARG | GLN | VAL | ILE | ASP | LYS | ILE | ||||
| 8 | LEU | GLU | ASP | GLU | GLU | LYS | HIS | ILE | GLU | TRP | ||||
| 9 | HIS | LYS | ALA | ALA | SER | LYS | GLN | GLY | ASN | ALA | ||||
| 10 | GLU | GLN | PHE | ALA | SER | LEU | VAL | GLN | GLN | HIS | ||||
| 11 | LEU | GLN | ASP | GLU | GLN | ARG | HIS | VAL | GLU | GLU | ||||
| 12 | ILE | GLU | LYS | LYS | ASN |
Entity 2, 7-(PYRIDIN-2-YLMETHYL)QUINOLIN-8-OL_1 - C15 H12 N2 O - 236.269 Da.
| 1 | ZIN |
Entity 3, Zinc Ion 1 - Zn - 65.409 Da.
| 1 | ZN |
Samples:
sample_1: Diiron, [U-100% 13C; U-100% 15N], 0.8 mM; H2O 95.0%; D2O 5.0%
sample_2: Diiron, [U-10% 13C; U-100% 15N], 0.3 mM; H2O 95.0%; D2O 5.0%
sample_conditions_1: ionic strength: 0.2 M; pH: 7.8; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_2 | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCACB | sample_1 | isotropic | sample_conditions_1 |
| 3D HBHA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D CCH-TOCSY | sample_1 | isotropic | sample_conditions_1 |
| (4,3)D HCCH | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCO | sample_1 | isotropic | sample_conditions_1 |
| 3D HCACO | sample_1 | isotropic | sample_conditions_1 |
| 3D 15N,13C- simNOESY | sample_1 | isotropic | sample_conditions_1 |
Software:
AutoStruct, Huang, Tejero, Powers and Montelione - structure solution
CNS, Brunger, Adams, Clore, Gros, Nilges and Read - refinement
CYANA, Guntert, Mumenthaler and Wuthrich - structure solution
NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing
TALOS, Cornilescu, Delaglio and Bax - structure solution
XEASY, Bartels et al. - peak picking
NMR spectrometers:
- Varian INOVA 750 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