BMRB Entry 19553
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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/BMR19553
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Title: NMR solution structure of chitin-binding domain from dust mite group XII allergen Blo t 12.
Deposition date: 2013-10-15 Original release date: 2014-11-17
Authors: Naik, Mandar; Kung, Camy; Huang, Tai-huang
Citation: Naik, Mandar; Kung, Camy; Huang, Tai-huang. "Solution structure of Blo 1 12 CBD domain." Not known ., .-..
Assembly members:
entity, polymer, 69 residues, 7528.702 Da.
Natural source: Common Name: Storage mite Taxonomy ID: 40697 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Blomia tropicalis
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
entity: GPLGSDLIVHEGGKTYHVVC
HEEGPIPHPGNVHKYIICSK
SGSLWYITVMPCSIGTKFDP
ISRNCVLDN
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 292 |
| 15N chemical shifts | 66 |
| 1H chemical shifts | 468 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | Blo 1 12 CBD domain | 1 |
Entities:
Entity 1, Blo 1 12 CBD domain 69 residues - 7528.702 Da.
Residue 75 to 79 are non-native leftover of purification tag.
| 1 | GLY | PRO | LEU | GLY | SER | ASP | LEU | ILE | VAL | HIS | ||||
| 2 | GLU | GLY | GLY | LYS | THR | TYR | HIS | VAL | VAL | CYS | ||||
| 3 | HIS | GLU | GLU | GLY | PRO | ILE | PRO | HIS | PRO | GLY | ||||
| 4 | ASN | VAL | HIS | LYS | TYR | ILE | ILE | CYS | SER | LYS | ||||
| 5 | SER | GLY | SER | LEU | TRP | TYR | ILE | THR | VAL | MET | ||||
| 6 | PRO | CYS | SER | ILE | GLY | THR | LYS | PHE | ASP | PRO | ||||
| 7 | ILE | SER | ARG | ASN | CYS | VAL | LEU | ASP | ASN |
Samples:
CN: Blo t 12 CBD, [U-100% 13C; U-100% 15N], 1 ± 0.05 mM; potassium phosphate 50 ± 1 mM; sodium chloride 100 ± 1 mM; H2O 90 ± 1 %; D2O 10 ± 1 %
N: Blo t 12 CBD, [U-100% 15N], 1 ± 0.05 mM; potassium phosphate 50 ± 1 mM; sodium chloride 100 ± 1 mM; H2O 90 ± 1 %; D2O 10 ± 1 %
Phage: Blo t 12 CBD, [U-100% 15N], 1 ± 0.05 mM; potassium phosphate 50 ± 1 mM; sodium chloride 100 ± 1 mM; Pf1 phage 11 ± 0.1 mg/ml; H2O 90 ± 0.1 %; D2O 10 ± 0.1 %
Default: pH: 6.0; pressure: 1 atm; temperature: 295 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | N | isotropic | Default |
| 2D 1H-13C HSQC | CN | isotropic | Default |
| 3D HNCO | CN | isotropic | Default |
| 3D HNCA | CN | isotropic | Default |
| 3D HNCACB | CN | isotropic | Default |
| 3D CBCA(CO)NH | CN | isotropic | Default |
| 3D HccoNH | CN | isotropic | Default |
| 3D CCcoNH | CN | isotropic | Default |
| 3D HCCH-COSY | CN | isotropic | Default |
| 3D HBHAcoNH | CN | isotropic | Default |
| 2D-hbCBcgcdHD | CN | isotropic | Default |
| 3D 1H-13C NOESYHSQC | CN | isotropic | Default |
| 3D 1H-15N NOESYHSQC | CN | isotropic | Default |
| 2D 1H-15N IPAP HSQC | Phage | anisotropic | Default |
Software:
TOPSPIN v3.0, Bruker Biospin - collection, processing
SPARKY, Goddard - chemical shift assignment, peak picking
CYANA v3.9, Guntert, Mumenthaler and Wuthrich - geometry optimization, structure solution
PSVS v1.5, Bhattacharya and Montelione - validation
X-PLOR NIH v2.34, Schwieters, Kuszewski, Tjandra and Clore - refinement
NMR spectrometers:
- Bruker Avance 500 MHz
- Bruker Avance 600 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts