BMRB Entry 30931
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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/BMR30931
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Title: Membrane bound structure of HR1 domain of SARS-CoV-2 spike protein PubMed: 34623907
Deposition date: 2021-06-28 Original release date: 2021-10-13
Authors: Chiliveri, S.; Bax, A.
Citation: Chiliveri, Sai Chaitanya; Louis, John; Ghirlando, Rodolfo; Bax, Ad. "Transient lipid-bound states of spike protein heptad repeats provide insights into SARS-CoV-2 membrane fusion" Sci. Adv. 7, eabk2226-eabk2226 (2021).
Assembly members:
entity_1, polymer, 56 residues, 5928.648 Da.
Natural source: Common Name: 2019-nCoV, SARS-CoV-2 Taxonomy ID: 2697049 Superkingdom: Viruses Kingdom: not available Genus/species: Betacoronavirus HCoV-SARS
Experimental source: Production method: recombinant technology Host organism: Escherichia coli BL21(DE3)
Entity Sequences (FASTA):
entity_1: GSWNQKLIANQFNSAIGKIQ
DSLSSTASALGKLQDVVNQN
AQALNTLVKQSGLVPR
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 106 |
| 15N chemical shifts | 53 |
| 1H chemical shifts | 53 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | unit_1 | 1 |
Entities:
Entity 1, unit_1 56 residues - 5928.648 Da.
| 1 | GLY | SER | TRP | ASN | GLN | LYS | LEU | ILE | ALA | ASN | ||||
| 2 | GLN | PHE | ASN | SER | ALA | ILE | GLY | LYS | ILE | GLN | ||||
| 3 | ASP | SER | LEU | SER | SER | THR | ALA | SER | ALA | LEU | ||||
| 4 | GLY | LYS | LEU | GLN | ASP | VAL | VAL | ASN | GLN | ASN | ||||
| 5 | ALA | GLN | ALA | LEU | ASN | THR | LEU | VAL | LYS | GLN | ||||
| 6 | SER | GLY | LEU | VAL | PRO | ARG |
Samples:
sample_1: SARS-CoV-2 spike protein HR1 domain, [U-13C; U-15N; U-2H], 0.4 mM; sodium phosphate buffer 20 mM; NaCl 30 mM; DMPC/DHPC 150 mM
sample_2: SARS-CoV-2 spike protein HR1 domain, [U-15N; U-2H], 0.3 mM; sodium phosphate buffer 20 mM; NaCl 30 mM; DMPC/DHPC 150 mM
sample_3: SARS-CoV-2 spike protein HR1 domain, [U-15N; U-2H], 0.1 mM; sodium phosphate buffer 20 mM; NaCl 30 mM; DMPC/DHPC 100 mM
sample_4: SARS-CoV-2 spike protein HR1 domain, [U-15N; U-2H], 0.15 mM; sodium phosphate buffer 20 mM; NaCl 30 mM; DMPC/DHPC 120 mM
sample_conditions_1: ionic strength: 50 mM; pH: 6; pressure: 1 bar; temperature: 308 K
sample_conditions_2: ionic strength: 50 mM; pH: 6; pressure: 1 bar; temperature: 308 K
sample_conditions_3: ionic strength: 50 mM; pH: 7; pressure: 1 bar; temperature: 303 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D TROSY-HSQC | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCO | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCA | sample_1 | isotropic | sample_conditions_1 |
| 3D NOESY-TROSY | sample_2 | isotropic | sample_conditions_2 |
| 2D T1 | sample_2 | isotropic | sample_conditions_2 |
| 2D T1rho | sample_2 | isotropic | sample_conditions_2 |
| 2D Het NOE | sample_2 | isotropic | sample_conditions_2 |
| Hydrogen Exchange | sample_3 | isotropic | sample_conditions_3 |
| 1H-15N 2D ARTSY | sample_4 | anisotropic | sample_conditions_2 |
| 1H-15N E.COSY-TROSY | sample_4 | anisotropic | sample_conditions_2 |
Software:
TopSpin, Bruker Biospin - collection
NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing
CcpNmr Analysis, CCPN - chemical shift assignment
X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - refinement, structure calculation
NMR spectrometers:
- Bruker AVANCE III 700 MHz
- Bruker AVANCE III 800 MHz
- Bruker AVANCE NEO 900 MHz
- Bruker AVANCE II 600 MHz
Download HSQC peak lists in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts