BMRB Entry 25611
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR25611
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Title: Solution NMR Structure of DE NOVO DESIGNED PROTEIN (FDA_60), Northeast Structural Genomics Consortium (NESG) Target OR303
Deposition date: 2015-05-14 Original release date: 2015-09-14
Authors: Liu, Gaohua; Lin, Yu-Ru; Koga, Nobuyasu; Koga, Rie; Xiao, Rong; Janjua, Haleema; Hamilton, Keith; Acton, Thomas; Kornhaber, Gregory; Everett, John; Baker, David; Montelione, Gaetano
Citation: Liu, Gaohua; Lin, Yu-Ru; Koga, Nobuyasu; Koga, Rie; Xiao, Rong; Janjua, Haleema; Hamilton, Keith; Acton, Thomas; Kornhaber, Gregory; Everett, John; Baker, David; Montelione, Gaetano. "Solution NMR Structure of DE NOVO DESIGNED PROTEIN (FDA_60), Northeast Structural Genomics Consortium (NESG) Target OR303" To be published ., .-..
Assembly members:
OR303, polymer, 84 residues, 10337.523 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):
OR303: MGQWQIKIYSENEREFRELI
ERLEEERPSVQYTETTRNGR
RQLTIRSNDKNEVDRILEEV
RRKVPNARVRETETGSLEHH
HHHH
- assigned_chemical_shifts
- spectral_peak_list
| Data type | Count |
| 13C chemical shifts | 366 |
| 15N chemical shifts | 96 |
| 1H chemical shifts | 599 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | OR303 | 1 |
Entities:
Entity 1, OR303 84 residues - 10337.523 Da.
| 1 | MET | GLY | GLN | TRP | GLN | ILE | LYS | ILE | TYR | SER | ||||
| 2 | GLU | ASN | GLU | ARG | GLU | PHE | ARG | GLU | LEU | ILE | ||||
| 3 | GLU | ARG | LEU | GLU | GLU | GLU | ARG | PRO | SER | VAL | ||||
| 4 | GLN | TYR | THR | GLU | THR | THR | ARG | ASN | GLY | ARG | ||||
| 5 | ARG | GLN | LEU | THR | ILE | ARG | SER | ASN | ASP | LYS | ||||
| 6 | ASN | GLU | VAL | ASP | ARG | ILE | LEU | GLU | GLU | VAL | ||||
| 7 | ARG | ARG | LYS | VAL | PRO | ASN | ALA | ARG | VAL | ARG | ||||
| 8 | GLU | THR | GLU | THR | GLY | SER | LEU | GLU | HIS | HIS | ||||
| 9 | HIS | HIS | HIS | HIS |
Samples:
sample: OR303.005, [U-100% 13C; U-100% 15N], 0.87 mM; H2O 90%; D2O 10%
sample_conditions_1: pH: 4.5; 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 |
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