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
MolProbity Validation Chart

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Title:
Membrane bound structure of HR1 domain of SARS-CoV-2 spike protein
Deposition date:
2021-06-28
Original release date:
2021-10-13
Authors:
Chiliveri, S.; Bax, A.
Citation:

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).
PubMed: 34623907

Assembly members:

Assembly members:
entity_1, polymer, 56 residues, 5928.648 Da.

Natural source:

Natural source:   Common Name: 2019-nCoV, SARS-CoV-2   Taxonomy ID: 2697049   Superkingdom: Viruses   Kingdom: not available   Genus/species: Betacoronavirus HCoV-SARS

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli BL21(DE3)

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GSWNQKLIANQFNSAIGKIQ DSLSSTASALGKLQDVVNQN AQALNTLVKQSGLVPR

Data sets:
Data typeCount
13C chemical shifts106
15N chemical shifts53
1H chemical shifts53

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
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Assembly:

Entity Assembly IDEntity NameEntity ID
1unit_11

Entities:

Entity 1, unit_1 56 residues - 5928.648 Da.

1   GLYSERTRPASNGLNLYSLEUILEALAASN
2   GLNPHEASNSERALAILEGLYLYSILEGLN
3   ASPSERLEUSERSERTHRALASERALALEU
4   GLYLYSLEUGLNASPVALVALASNGLNASN
5   ALAGLNALALEUASNTHRLEUVALLYSGLN
6   SERGLYLEUVALPROARG

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:

NameSampleSample stateSample conditions
2D TROSY-HSQCsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D HNCAsample_1isotropicsample_conditions_1
3D NOESY-TROSYsample_2isotropicsample_conditions_2
2D T1sample_2isotropicsample_conditions_2
2D T1rhosample_2isotropicsample_conditions_2
2D Het NOEsample_2isotropicsample_conditions_2
Hydrogen Exchangesample_3isotropicsample_conditions_3
1H-15N 2D ARTSYsample_4anisotropicsample_conditions_2
1H-15N E.COSY-TROSYsample_4anisotropicsample_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 peaks
SPARKY: Backbone or all simulated peaks