BMRB Entry 18509
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR18509
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Title: Structure and chemical shifts of Cu(I),Zn(II) superoxide dismutase by solid-state NMR PubMed: 22723345
Deposition date: 2012-06-08 Original release date: 2012-08-29
Authors: Knight, Michael; Pell, Andrew; Bertini, Ivano; Felli, Isabella; Gonnelli, Leonardo; Pierattelli, Roberta; Herrmann, Torsten; Emsley, Lyndon; Pintacuda, Guido
Citation: Knight, Michael; Pell, Andrew; Bertini, Ivano; Felli, Isabella; Gonnelli, Leonardo; Pierattelli, Roberta; Herrmann, Torsten; Emsley, Lyndon; Pintacuda, Guido. "Structure and backbone dynamics of a microcrystalline metalloprotein by solid-state NMR" Proc. Natl. Acad. Sci. U.S.A. 109, 11095-11100 (2012).
Assembly members:
Superoxide_dismutase_C6A-C111S_thermostable_mutant, polymer, 153 residues, 15779.566 Da.
COPPER (II) ION, non-polymer, 63.546 Da.
Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
Superoxide_dismutase_C6A-C111S_thermostable_mutant: ATKAVAVLKGDGPVQGIINF
EQKESNGPVKVWGSIKGLTE
GLHGFHVHEFGDNTAGCTSA
GPHFNPLSRKHGGPKDEERH
VGDLGNVTADKDGVADVSIE
DSVISLSGDHSIIGRTLVVH
EKADDLGKGGNEESTKTGNA
GSRLACGVIGIAQ
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 245 |
| 15N chemical shifts | 136 |
| 1H chemical shifts | 136 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | Superoxide_dismutase_C6A/C111S_thermostable_mutant | 1 |
| 2 | CU2 | 2 |
Entities:
Entity 1, Superoxide_dismutase_C6A/C111S_thermostable_mutant 153 residues - 15779.566 Da.
| 1 | ALA | THR | LYS | ALA | VAL | ALA | VAL | LEU | LYS | GLY | ||||
| 2 | ASP | GLY | PRO | VAL | GLN | GLY | ILE | ILE | ASN | PHE | ||||
| 3 | GLU | GLN | LYS | GLU | SER | ASN | GLY | PRO | VAL | LYS | ||||
| 4 | VAL | TRP | GLY | SER | ILE | LYS | GLY | LEU | THR | GLU | ||||
| 5 | GLY | LEU | HIS | GLY | PHE | HIS | VAL | HIS | GLU | PHE | ||||
| 6 | GLY | ASP | ASN | THR | ALA | GLY | CYS | THR | SER | ALA | ||||
| 7 | GLY | PRO | HIS | PHE | ASN | PRO | LEU | SER | ARG | LYS | ||||
| 8 | HIS | GLY | GLY | PRO | LYS | ASP | GLU | GLU | ARG | HIS | ||||
| 9 | VAL | GLY | ASP | LEU | GLY | ASN | VAL | THR | ALA | ASP | ||||
| 10 | LYS | ASP | GLY | VAL | ALA | ASP | VAL | SER | ILE | GLU | ||||
| 11 | ASP | SER | VAL | ILE | SER | LEU | SER | GLY | ASP | HIS | ||||
| 12 | SER | ILE | ILE | GLY | ARG | THR | LEU | VAL | VAL | HIS | ||||
| 13 | GLU | LYS | ALA | ASP | ASP | LEU | GLY | LYS | GLY | GLY | ||||
| 14 | ASN | GLU | GLU | SER | THR | LYS | THR | GLY | ASN | ALA | ||||
| 15 | GLY | SER | ARG | LEU | ALA | CYS | GLY | VAL | ILE | GLY | ||||
| 16 | ILE | ALA | GLN |
Entity 2, CU2 - Cu - 63.546 Da.
| 1 | CU |
Samples:
sample_1: Superoxide dismutase C6A/C111S thermostable mutant, [U-13C; U-15N; U-2H], 3.5 mg; Sodium Citrate 20 mM; Polyethylene Glycol 6000 .20 w/v
sample_conditions_1: ionic strength: 0.02 M; pH: 5; pressure: 1 atm; temperature: 286 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D CP-HSQC | sample_1 | solid | sample_conditions_1 |
| 2D R1_15N | sample_1 | solid | sample_conditions_1 |
| 2D R1_13C | sample_1 | solid | sample_conditions_1 |
| 2D (H)NHH_RFDR | sample_1 | solid | sample_conditions_1 |
| 3D (H)CONH | sample_1 | solid | sample_conditions_1 |
| 2D NCA | sample_1 | solid | sample_conditions_1 |
Software:
CYANA, Guntert, Mumenthaler and Wuthrich - structure solution
UNIO v2.5.0, Herrmann, Guntert and Wuthrich - chemical shift assignment, collection, peak picking
NMR spectrometers:
- Bruker Avance 850 MHz
Related Database Links:
| BMRB | 15711 15712 15713 15714 18708 18968 19962 26570 4202 |
| PDB | |
| DBJ | BAA14373 BAC20345 BAG35052 BAG73767 |
| EMBL | CAA26182 CAG29351 CAG46542 |
| GB | AAA72747 AAA80237 AAB05661 AAB05662 AAB27818 |
| REF | NP_000445 NP_001009025 XP_003813274 XP_004062735 XP_004062736 |
| SP | P00441 P60052 |
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts