BMRB Entry 25061
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR25061
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Title: Solution NMR Structure of De novo designed Protein, Northeast Structural Genomics Consortium (NESG) Target OR457
Deposition date: 2014-07-01 Original release date: 2014-09-15
Authors: Pulavarti, Surya VSRK; Nivon, Lucas; Maglaqui, Melissa; Janjua, Haleema; Mao, Lei; Xiao, Rong; Kornhaber, Gregory; Baker, David; Montelione, Gaetano; Szyperski, Thomas
Citation: Pulavarti, Surya VSRK; Nivon, Lucas; Maglaqui, Melissa; Janjua, Haleema; Mao, Lei; Xiao, Rong; Kornhaber, Gregory; Baker, David; Montelione, Gaetano; Szyperski, Thomas. "Solution NMR Structure of De novo designed Protein, Northeast Structural Genomics Consortium (NESG) Target OR457" To be published ., .-..
Assembly members:
OR457, polymer, 136 residues, 15904.374 Da.
Natural source: Common Name: not available Taxonomy ID: not available 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):
OR457: MGTVVIVVSNDERILEELLE
VVLKSDPNVKTVRTDDKEKV
KEEIEKARKQGRPIVIFIRG
AYEEVVRDIVEYAQKEGLRV
LVIKVAQDQELLERFYEQLK
KDGVDVRVTDNEDEAKKRLK
ELLEKVGSLEHHHHHH
- assigned_chemical_shifts
| Data type | Count |
| 1H chemical shifts | 958 |
| 13C chemical shifts | 583 |
| 15N chemical shifts | 120 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | OR457 | 1 |
Entities:
Entity 1, OR457 136 residues - 15904.374 Da.
| 1 | MET | GLY | THR | VAL | VAL | ILE | VAL | VAL | SER | ASN | ||||
| 2 | ASP | GLU | ARG | ILE | LEU | GLU | GLU | LEU | LEU | GLU | ||||
| 3 | VAL | VAL | LEU | LYS | SER | ASP | PRO | ASN | VAL | LYS | ||||
| 4 | THR | VAL | ARG | THR | ASP | ASP | LYS | GLU | LYS | VAL | ||||
| 5 | LYS | GLU | GLU | ILE | GLU | LYS | ALA | ARG | LYS | GLN | ||||
| 6 | GLY | ARG | PRO | ILE | VAL | ILE | PHE | ILE | ARG | GLY | ||||
| 7 | ALA | TYR | GLU | GLU | VAL | VAL | ARG | ASP | ILE | VAL | ||||
| 8 | GLU | TYR | ALA | GLN | LYS | GLU | GLY | LEU | ARG | VAL | ||||
| 9 | LEU | VAL | ILE | LYS | VAL | ALA | GLN | ASP | GLN | GLU | ||||
| 10 | LEU | LEU | GLU | ARG | PHE | TYR | GLU | GLN | LEU | LYS | ||||
| 11 | LYS | ASP | GLY | VAL | ASP | VAL | ARG | VAL | THR | ASP | ||||
| 12 | ASN | GLU | ASP | GLU | ALA | LYS | LYS | ARG | LEU | LYS | ||||
| 13 | GLU | LEU | LEU | GLU | LYS | VAL | GLY | SER | LEU | GLU | ||||
| 14 | HIS | HIS | HIS | HIS | HIS | HIS |
Samples:
sample_1: OR457.004, [U-13C,15N], 0.85 mM; H2O 90%; D2O 10%
sample_2: OR457.003, [5% 13C; U-15N], 0.8 mM; H2O 90%; D2O 10%
sample_conditions_1: pH: 7.5; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_2 | isotropic | sample_conditions_1 |
| 3D HNCO | sample_2 | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | sample_2 | isotropic | sample_conditions_1 |
| 3D HNCACB | sample_2 | isotropic | sample_conditions_1 |
| 3D HN(CA)CO | sample_2 | isotropic | sample_conditions_1 |
| 3D HCCH-COSY | sample_2 | isotropic | sample_conditions_1 |
| 3D HCCH-TOCSY | sample_2 | isotropic | sample_conditions_1 |
| GFT-4,3d HCCH-COSY | sample_2 | isotropic | sample_conditions_1 |
| 3D HCCH-COSY aromatic | sample_2 | isotropic | sample_conditions_1 |
| 3D simultaneous (13C-Aliphatic, aromatic &15-N) NOESY | sample_2 | 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
AutoStructure v2.1, Huang, Tejero, Powers and Montelione - data analysis,refinement
AutoAssign v2.1, Zimmerman, Moseley, Kulikowski and Montelione - data analysis,chemical shift assignment
XEASY, Bartels et al. - data analysis,peak picking,chemical shift assignment
VNMRJ, Varian - collection
TALOS+, Shen, Cornilescu, Delaglio and Bax - geometry optimization
PROSA, Peter Guntert - processing
PSVS, Bhattacharya, Montelione - structure validation
CARA, Rochus Keller - chemical shift assignment
NMR spectrometers:
- Varian INOVA 600 MHz
- Varian INOVA 750 MHz
Related Database Links:
| PDB |
Download simulated HSQC data in one of the following formats:
CSV: Backbone
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SPARKY: Backbone
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