BMRB Entry 18710
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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/BMR18710
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Title: Refined solution structure of recombinant brazzein at low temperature PubMed: 23349025
Deposition date: 2012-09-12 Original release date: 2012-10-15
Authors: Cornilescu, Claudia; Cornilescu, Gabriel; Tonelli, Marco; Markley, John; Assadi-Porter, Fariba
Citation: Cornilescu, Claudia; Cornilescu, Gabriel; Rao, Hongyu; Porter, Sarah; Tonelli, Marco; Derider, Michele; Markley, John; Assadi-Porter, Fariba. "Temperature-dependent conformational change affecting Tyr11 and sweetness loops of brazzein." Proteins 81, 919-925 (2013).
Assembly members:
entity, polymer, 53 residues, 6380.253 Da.
Natural source: Common Name: Pentadiplandra brazzeana baillon Taxonomy ID: 43545 Superkingdom: Eukaryota Kingdom: Viridiplantae Genus/species: Pentadiplandra brazzeana
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
entity: DKCKKVYENYPVSKCQLANQ
CNYDCKLDKHARSGECFYDE
KRNLQCICDYCEY
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 223 |
| 15N chemical shifts | 59 |
| 1H chemical shifts | 328 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | recombinant brazzein | 1 |
Entities:
Entity 1, recombinant brazzein 53 residues - 6380.253 Da.
| 1 | ASP | LYS | CYS | LYS | LYS | VAL | TYR | GLU | ASN | TYR | ||||
| 2 | PRO | VAL | SER | LYS | CYS | GLN | LEU | ALA | ASN | GLN | ||||
| 3 | CYS | ASN | TYR | ASP | CYS | LYS | LEU | ASP | LYS | HIS | ||||
| 4 | ALA | ARG | SER | GLY | GLU | CYS | PHE | TYR | ASP | GLU | ||||
| 5 | LYS | ARG | ASN | LEU | GLN | CYS | ILE | CYS | ASP | TYR | ||||
| 6 | CYS | GLU | TYR |
Samples:
sample_1: brazzein, [U-13C; U-15N], 1 – 2 mM; sodium chloride 5 ± 0.1 mM; H2O 93%; D2O 7%
sample_conditions_1: ionic strength: 5 mM; pH: 5.2; pressure: 1 atm; temperature: 273 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D C(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCO | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCACB | sample_1 | isotropic | sample_conditions_1 |
| 3D HBHA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D H(CCO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D HCCH-TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC aliphatic | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC aromatic | sample_1 | isotropic | sample_conditions_1 |
Software:
VNMRJ, Varian - collection
NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing
PIPP, Garrett - chemical shift assignment, data analysis, peak picking
TALOS, Cornilescu, Delaglio and Bax - backbone torsion angles
X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - geometry optimization, refinement, structure solution
NMR spectrometers:
- 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