BMRB Entry 25794
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR25794
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Title: Solution NMR Structure of DE NOVO DESIGNED PROTEIN, Rossmann2x2 Fold, Northeast Structural Genomics Consortium (NESG) Target OR446
Deposition date: 2016-01-25 Original release date: 2016-01-25
Authors: Liu, Gaohua; Lin, Yu-Ru; Koga, Nobuyasu; Koga, Rie; Xiao, Rong; Janjua, Haleema; Pederson, Kari; Acton, Thomas; Kornhaber, Gregory; Everett, John; Baker, David; Montelione, Gaetano
Citation: Liu, Gaohua; Lin, Yu-Ru; Koga, Nobuyasu; Koga, Rie; Xiao, Rong; Janjua, Haleema; Pederson, Kari; Acton, Thomas; Kornhaber, Gregory; Everett, John; Baker, David; Montelione, Gaetano. "Solution NMR Structure of DE NOVO DESIGNED PROTEIN, Rossmann2x2 Fold, Northeast Structural Genomics Consortium (NESG) Target OR446" To be published ., .-..
Assembly members:
OR446, polymer, 99 residues, 11377.278 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):
OR446: MGRLVVVVTSEQLKEEVRKK
FPQVEVRLVTTEEDAKQVIK
EIQKKGVQKVVLVGVSEKLL
QKIKQEANVQVYRVTSNDEL
EQVVKDVKGSGLEHHHHHH
- assigned_chemical_shifts
- RDCs
| Data type | Count |
| residual dipolar couplings | 136 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | OR446 | 1 |
Entities:
Entity 1, OR446 99 residues - 11377.278 Da.
| 1 | MET | GLY | ARG | LEU | VAL | VAL | VAL | VAL | THR | SER | ||||
| 2 | GLU | GLN | LEU | LYS | GLU | GLU | VAL | ARG | LYS | LYS | ||||
| 3 | PHE | PRO | GLN | VAL | GLU | VAL | ARG | LEU | VAL | THR | ||||
| 4 | THR | GLU | GLU | ASP | ALA | LYS | GLN | VAL | ILE | LYS | ||||
| 5 | GLU | ILE | GLN | LYS | LYS | GLY | VAL | GLN | LYS | VAL | ||||
| 6 | VAL | LEU | VAL | GLY | VAL | SER | GLU | LYS | LEU | LEU | ||||
| 7 | GLN | LYS | ILE | LYS | GLN | GLU | ALA | ASN | VAL | GLN | ||||
| 8 | VAL | TYR | ARG | VAL | THR | SER | ASN | ASP | GLU | LEU | ||||
| 9 | GLU | GLN | VAL | VAL | LYS | ASP | VAL | LYS | GLY | SER | ||||
| 10 | GLY | LEU | GLU | HIS | HIS | HIS | HIS | HIS | HIS |
Samples:
sample: OR446.003, [U-100% 13C; U-100% 15N], 1.34 mM; NaCl 137 mM; KCl 2.7 mM; Na2HPO4 10 mM; KH2PO4 1.8 mM
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 |
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
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
PINE, Bahrami, Markley, Assadi, and Eghbalnia - chemical shift assignment
SPARKY, Goddard - data analysis
TALOS+, Shen, Cornilescu, Delaglio and Bax - geometry optimization
PALES, PALES (Zweckstetter, Bax) - geometry optimization
REDCAT, Valafar, Prestegard - geometry optimization
PSVS, Bhattacharya, Montelione - structure validation
NMR spectrometers:
- Bruker Avance 800 MHz
- Varian INOVA 600 MHz