BMRB Entry 30247
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR30247
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Title: SARS-unique fold in the Rousettus Bat Coronavirus HKU9 PubMed: 28580734
Deposition date: 2017-02-15 Original release date: 2017-06-15
Authors: Hammond, R.; Tan, X.; Johnson, M.
Citation: Hammond, R.; Tan, X.; Johnson, M.. "SARS-Unique Fold in the Rousettus Bat Coronavirus HKU9" Protein Sci. 26, 1726-1737 (2017).
Assembly members:
entity_1, polymer, 77 residues, 8736.021 Da.
Natural source: Common Name: BtCoV Taxonomy ID: 694006 Superkingdom: Viruses Kingdom: not available Genus/species: Betacoronavirus BtCoV
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
entity_1: SHMTAVQDFVVDILLNGARD
WDVLQTTCTVDRKVYKTICK
RGNTYLCFDDTNLYAITGDV
VLKFATVSKARAYLETK
- assigned_chemical_shifts
- spectral_peak_list
| Data type | Count |
| 13C chemical shifts | 332 |
| 15N chemical shifts | 83 |
| 1H chemical shifts | 537 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity_1 | 1 |
Entities:
Entity 1, entity_1 77 residues - 8736.021 Da.
| 1 | SER | HIS | MET | THR | ALA | VAL | GLN | ASP | PHE | VAL | ||||
| 2 | VAL | ASP | ILE | LEU | LEU | ASN | GLY | ALA | ARG | ASP | ||||
| 3 | TRP | ASP | VAL | LEU | GLN | THR | THR | CYS | THR | VAL | ||||
| 4 | ASP | ARG | LYS | VAL | TYR | LYS | THR | ILE | CYS | LYS | ||||
| 5 | ARG | GLY | ASN | THR | TYR | LEU | CYS | PHE | ASP | ASP | ||||
| 6 | THR | ASN | LEU | TYR | ALA | ILE | THR | GLY | ASP | VAL | ||||
| 7 | VAL | LEU | LYS | PHE | ALA | THR | VAL | SER | LYS | ALA | ||||
| 8 | ARG | ALA | TYR | LEU | GLU | THR | LYS |
Samples:
sample_1: DTT, [U-98% 2H], 5 ± .01 mM; HKU9 NSP3 C domain, [U-13C; U-15N], 1.2 ± .1 mM; sodium azide 0.02 ± .01 %
sample_2: DTT, [U-98% 2H], 5 ± .01 mM; HKU9 NSP3 C domain, [U-15N], 637 ± .1 uM; sodium azide 0.02 ± .01 %
sample_conditions_1: ionic strength: 0.253 M; pH: 6; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 3D CBCA(CO)NH | sample_1 | anisotropic | sample_conditions_1 |
| 3D HNCO | sample_1 | anisotropic | sample_conditions_1 |
| 3D HNCA | sample_1 | anisotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_1 | anisotropic | sample_conditions_1 |
| 3D 1H-13C NOESY aliphatic | sample_1 | anisotropic | sample_conditions_1 |
| 3D HBHA(CO)NH | sample_1 | anisotropic | sample_conditions_1 |
| 3D 1H-13C NOESY aromatic | sample_1 | anisotropic | sample_conditions_1 |
| 3D C(CO)NH | sample_1 | anisotropic | sample_conditions_1 |
| 3D 1H-15N TOCSY | sample_2 | anisotropic | sample_conditions_1 |
| 3D HCCH-COSY | sample_1 | anisotropic | sample_conditions_1 |
| 3D HCCH-TOCSY | sample_1 | anisotropic | sample_conditions_1 |
| 2D 1H-15N HSQC | sample_1 | anisotropic | sample_conditions_1 |
| 2D 1H-13C HSQC aliphatic | sample_1 | anisotropic | sample_conditions_1 |
| 2D 1H-13C HSQC aromatic | sample_1 | anisotropic | sample_conditions_1 |
| 3D HNCACB | sample_1 | anisotropic | sample_conditions_1 |
| 2D (HB)CB(CGCD)HD | sample_1 | anisotropic | sample_conditions_1 |
| 2D (HB)CB(CGCDCE)HE | sample_1 | anisotropic | sample_conditions_1 |
Software:
AMBER vAMBER03, Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman - refinement
Analysis v2.4, CCPN - data analysis
CARA v1.9.0, Keller and Wuthrich - data analysis
CYANA v2.0, Guntert, Mumenthaler and Wuthrich - structure calculation
TOPSPIN v3.5, Bruker Biospin - collection
Unio '10 v2.0.3, Serrano P, Pedrini B, Mohanty B, Geralt M, Herrmann T, Wuthrich K. - peak picking
NMR spectrometers:
- Bruker AvanceIII 600 MHz
- Bruker AvanceIII 700 MHz
- Bruker AvanceIII 850 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts