BMRB Entry 34229
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR34229
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Title: Solution NMR structure of CBM64 from S.thermophila using 20% 13C, 100% 15N
Deposition date: 2018-01-09 Original release date: 2019-01-28
Authors: Heikkinen, Harri; Iwai, Hideo
Citation: Heikkinen, Harri; Iwai, Hideo. "NMR structure determination of carbohydrate binding module 64 from Spirochaeta thermophila using a 13C-labeled sample" . ., .-..
Assembly members:
Glycosyl hydrolase family 5 cellulase CBM64, polymer, 86 residues, 10025.756 Da.
Natural source: Common Name: Spirochaeta thermophila Taxonomy ID: 154 Superkingdom: Bacteria Kingdom: not available Genus/species: Spirochaeta thermophila
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
Glycosyl hydrolase family 5 cellulase CBM64: SGEYTEIALPFSYDGAGEYY
WKTDQFSTDPNDWSRYVNSW
NLDLLEINGTDYTNVWVAQH
QIPAASDGYWYIHYKSGVSW
GHVEIK
- assigned_chemical_shifts
- spectral_peak_list
| Data type | Count |
| 13C chemical shifts | 368 |
| 15N chemical shifts | 93 |
| 1H chemical shifts | 569 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity_1 | 1 |
Entities:
Entity 1, entity_1 86 residues - 10025.756 Da.
| 1 | SER | GLY | GLU | TYR | THR | GLU | ILE | ALA | LEU | PRO | ||||
| 2 | PHE | SER | TYR | ASP | GLY | ALA | GLY | GLU | TYR | TYR | ||||
| 3 | TRP | LYS | THR | ASP | GLN | PHE | SER | THR | ASP | PRO | ||||
| 4 | ASN | ASP | TRP | SER | ARG | TYR | VAL | ASN | SER | TRP | ||||
| 5 | ASN | LEU | ASP | LEU | LEU | GLU | ILE | ASN | GLY | THR | ||||
| 6 | ASP | TYR | THR | ASN | VAL | TRP | VAL | ALA | GLN | HIS | ||||
| 7 | GLN | ILE | PRO | ALA | ALA | SER | ASP | GLY | TYR | TRP | ||||
| 8 | TYR | ILE | HIS | TYR | LYS | SER | GLY | VAL | SER | TRP | ||||
| 9 | GLY | HIS | VAL | GLU | ILE | LYS |
Samples:
sample_1: CBM64_20C13, 20% 13C, 100% 15N, 9.85 ± 0.1 mg/mL
sample_conditions_1: ionic strength: 20 mM; pH: 6.0; pressure: 1 bar; temperature: 303 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 HNCO | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCA | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCACB | sample_1 | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 3D HCCH-COSY | sample_1 | isotropic | sample_conditions_1 |
Software:
TOPSPIN v3.2, Bruker Biospin - collection
CcpNMR v2.4.2, CCPN - chemical shift assignment, peak picking
AMBER v14, Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman - refinement
CYANA v3.97, Guntert, Mumenthaler and Wuthrich - structure calculation
PSVS v1.5, Bhattacharya and Montelione - data analysis
NMR spectrometers:
- Bruker Avance III 850 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts