BMRB Entry 18145
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR18145
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Title: Solution NMR Structure of DE NOVO DESIGNED PROTEIN, IF3-like fold, Northeast Structural Genomics Consortium Target OR135 (CASD target) PubMed: 23135467
Deposition date: 2011-12-15 Original release date: 2012-01-31
Authors: Liu, Gaohua; Koga, Nobuyasu; Koga, Rie; Xiao, Rong; Lee, Hsiau-Wei; Janjua, Haleema; Kohan, Eitan; Acton, Thomas; Everett, John; Baker, David; Montelione, Gaetano
Citation: Koga, Nobuyasu; Tatsumi-Koga, Rie; Liu, Gaohua; Xiao, Rong; Acton, Thomas; Montelione, Gaetano; Baker, David. "Principles for designing ideal protein structures" Nature 491, 222-227 (2012).
Assembly members:
OR135, polymer, 83 residues, 9797.112 Da.
Natural source: Common Name: not available Taxonomy ID: 32644 Superkingdom: not available Kingdom: not available Genus/species: not available not available
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
OR135: MGLTRTITSQNKEELLEIAL
KFISQGLDLEVEFDSTDDKE
IEEFERDMEDLAKKTGVQIQ
KQWQGNKLRIRLKGSLEHHH
HHH
- assigned_chemical_shifts
- RDCs
| Data type | Count |
| 13C chemical shifts | 351 |
| 15N chemical shifts | 85 |
| 1H chemical shifts | 580 |
| residual dipolar couplings | 116 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | OR135 | 1 |
Entities:
Entity 1, OR135 83 residues - 9797.112 Da.
| 1 | MET | GLY | LEU | THR | ARG | THR | ILE | THR | SER | GLN | ||||
| 2 | ASN | LYS | GLU | GLU | LEU | LEU | GLU | ILE | ALA | LEU | ||||
| 3 | LYS | PHE | ILE | SER | GLN | GLY | LEU | ASP | LEU | GLU | ||||
| 4 | VAL | GLU | PHE | ASP | SER | THR | ASP | ASP | LYS | GLU | ||||
| 5 | ILE | GLU | GLU | PHE | GLU | ARG | ASP | MET | GLU | ASP | ||||
| 6 | LEU | ALA | LYS | LYS | THR | GLY | VAL | GLN | ILE | GLN | ||||
| 7 | LYS | GLN | TRP | GLN | GLY | ASN | LYS | LEU | ARG | ILE | ||||
| 8 | ARG | LEU | LYS | GLY | SER | LEU | GLU | HIS | HIS | HIS | ||||
| 9 | HIS | HIS | HIS |
Samples:
sample_NC: OR135, [U-100% 13C; U-100% 15N], 1.04 mM; H20 95%; D20 5%
sample_NC5: OR135, [U-5% 13C; U-100% 15N], 1.14 mM; H2O 95%; D2O 5%
sample_NC5_RDC: OR135, [U-5% 13C; U-100% 15N], 1.14 mM; OR135 95%; OR135 5%
sample_conditions_1: pH: 6.5; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_NC | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_NC | isotropic | sample_conditions_1 |
| 3D HNCO | sample_NC | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | sample_NC | isotropic | sample_conditions_1 |
| 3D HNCACB | sample_NC | isotropic | sample_conditions_1 |
| 3D 1H-13C arom NOESY | sample_NC | isotropic | sample_conditions_1 |
| 3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY | sample_NC | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC aliphatic | sample_NC5 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC | sample_NC5 | isotropic | sample_conditions_1 |
| 3D HCCH-TOCSY | sample_NC | isotropic | sample_conditions_1 |
Software:
CNS, Brunger, Adams, Clore, Gros, Nilges and Read - refinemen,structure solution,geometry optimization
CYANA v3.0, Guntert, Mumenthaler and Wuthrich - refinement,geometry optimization,structure solution
AutoStruct v2.1, Huang, Tejero, Powers and Montelione - data analysis,refinement
AutoAssign v2.1, Zimmerman, Moseley, Kulikowski and Montelione - data analysis,chemical shift assignment
NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing
XEASY, Bartels et al. - data analysis,peak picking,chemical shift assignment
TOPSPIN, Bruker Biospin - collection
VNMRJ, Varian - collection
SPARKY, Goddard - data analysis
TALOS+, Shen, Cornilescu, Delaglio and Bax - geometry optimization
REDCAT, Valafar, Prestegard - geometry optimization
NMR spectrometers:
- Bruker Avance 800 MHz
- Varian INOVA 600 MHz
- Varian INOVA 600 MHz
Related Database Links:
| PDB |
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts