BMRB Entry 25666
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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/BMR25666
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Title: Solution NMR Structure of DE NOVO DESIGNED PROTEIN Top7NNSTYCC, Northeast Structural Genomics Consortium (NESG) Target OR34
Deposition date: 2015-06-17 Original release date: 2015-12-07
Authors: Liu, Gaohua; Chan, Kui; Basanta, Benjamin; Xiao, Rong; Janjua, Haleema; Kogan, Sam; Maglaqui, Melissa; Ciccosanti, Colleen; Acton, Thomas; Kornhaber, Gregory; Everett, John; Baker, David; Montelione, Gaetano
Citation: Liu, Gaohua; Chan, Kui; Basanta, Benjamin; Xiao, Rong; Janjua, Haleema; Kogan, Sam; Maglaqui, Melissa; Ciccosanti, Colleen; Acton, Thomas; Kornhaber, Gregory; Everett, John; Baker, David; Montelione, Gaetano. "Solution NMR Structure of DE NOVO DESIGNED PROTEIN Top7NNSTYCC, Northeast Structural Genomics Consortium (NESG) Target OR34" To be published ., .-..
Assembly members:
OR34, polymer, 106 residues, 12146.624 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):
OR34: MHHHHHHRSGDIQVQNNNTC
NGKTFDYTYTVTTESELQKV
LNELKDYIKKQGCKRSRTSI
TARTKKEAEKFAAILIKVYA
ELGYNDINVTWDGDTVTVEG
QLEGVD
- assigned_chemical_shifts
- spectral_peak_list
| Data type | Count |
| 13C chemical shifts | 301 |
| 15N chemical shifts | 85 |
| 1H chemical shifts | 625 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | OR34 | 1 |
Entities:
Entity 1, OR34 106 residues - 12146.624 Da.
| 1 | MET | HIS | HIS | HIS | HIS | HIS | HIS | ARG | SER | GLY | ||||
| 2 | ASP | ILE | GLN | VAL | GLN | ASN | ASN | ASN | THR | CYS | ||||
| 3 | ASN | GLY | LYS | THR | PHE | ASP | TYR | THR | TYR | THR | ||||
| 4 | VAL | THR | THR | GLU | SER | GLU | LEU | GLN | LYS | VAL | ||||
| 5 | LEU | ASN | GLU | LEU | LYS | ASP | TYR | ILE | LYS | LYS | ||||
| 6 | GLN | GLY | CYS | LYS | ARG | SER | ARG | THR | SER | ILE | ||||
| 7 | THR | ALA | ARG | THR | LYS | LYS | GLU | ALA | GLU | LYS | ||||
| 8 | PHE | ALA | ALA | ILE | LEU | ILE | LYS | VAL | TYR | ALA | ||||
| 9 | GLU | LEU | GLY | TYR | ASN | ASP | ILE | ASN | VAL | THR | ||||
| 10 | TRP | ASP | GLY | ASP | THR | VAL | THR | VAL | GLU | GLY | ||||
| 11 | GLN | LEU | GLU | GLY | VAL | ASP |
Samples:
sample: or34.018, [U-100% 13C; U-100% 15N], 0.369 mM; DTT 5 mM; NaCl 100 mM; Tris-HCl pH 7.5 10 mM; NaN3 0.02%; H2O 90%; D2O 10%
sample_conditions_1: pH: 6.5; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample | isotropic | sample_conditions_1 |
| 3D HNCO | sample | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | sample | isotropic | sample_conditions_1 |
| 3D HNCACB | sample | isotropic | sample_conditions_1 |
| 3D 1H-13C arom NOESY | sample | isotropic | sample_conditions_1 |
| 3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY | sample | isotropic | sample_conditions_1 |
| 3D CCH-TOCSY | sample | isotropic | sample_conditions_1 |
Software:
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
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
PSVS, Bhattacharya, Montelione - structure validation
CNS, Brunger, Adams, Clore, Gros, Nilges and Read - refinemen,structure solution,geometry optimization
NMR spectrometers:
- Bruker Avance 800 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