8dgx

Crystal structure of MERS-CoV spike stem helix peptide in complex with Fab of broadly neutralizing antibody CC68.109 isolated from a vaccinated COVID-19 convalescent

Method: X-RAY DIFFRACTION Dmax: 104.5 Å Quality: GOOD

1. Protein Identity and Related Structures Protein Identity & Related Structures

;Spike protein S2' ;

OrganismNot specified

UniProt K9N5Q8

State in the Current Structure

Assembly Oligomeric State Construct Mutations and Modifications Ligands, Ions and Associated Components Method and Experimental Conditions Structure Quality
1 Protein heterocomplex Heteromer Protein × 3 PDB declaration: trimeric(3) Consistent with protein copy count Chain C; UniProt 1221–1247 Fragment:Stem helix domain, residues 1221-1247 Antibody CC68.109 Fab heavy chain × 1 Antibody CC68.109 Fab light chain × 1 X-RAY DIFFRACTION X-ray crystallization conditions:VAPOR DIFFUSION, SITTING DROP;pH 8.5;293.15 K;0.17 M Sodium acetate, 25.5% (w/v) PEG 4000, 15% (v/v) Glycerol, 0.085 M Tris pH 8.5 Resolution 2.89 Å R-free 0.280
2 Protein heterocomplex Heteromer Protein × 3 PDB declaration: trimeric(3) Consistent with protein copy count Chain D; UniProt 1221–1247 Fragment:Stem helix domain, residues 1221-1247 Antibody CC68.109 Fab heavy chain × 1 Antibody CC68.109 Fab light chain × 1 X-RAY DIFFRACTION X-ray crystallization conditions:VAPOR DIFFUSION, SITTING DROP;pH 8.5;293.15 K;0.17 M Sodium acetate, 25.5% (w/v) PEG 4000, 15% (v/v) Glycerol, 0.085 M Tris pH 8.5 Resolution 2.89 Å R-free 0.280

Other States of the Same Protein in the Database

Each row is a biological assembly of the same UniProt protein in another PDB entry. The “Difference from current entry” column identifies evidence-level differences; no tag means the currently parsed fields agree.

12 other PDB entries and 20 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence
UniProt name SPIKE_MERS1
Isoform
PDB entities 3
Chains and sequence ranges Author chain C; PDBConstruct 1–27; UniProt 1221–1247 Author chain D; PDBConstruct 1–27; UniProt 1221–1247

The page prioritizes protein identity, the current assembly, associated components, oligomeric state and cross-PDB links. Chain mapping and sequence ranges are retained as data evidence. Internal IDs, import timestamps and assembly operation expressions are maintenance fields and are not shown here.

SAXS scattering curve SAXS Profile

SAXS profile for 8dgx

P(r) Distance Distribution P(r) Distribution

P(r) distribution for 8dgx
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2. Structure Basics 2. Structure Basics

Entry ID entry_id8dgx
Deposition date deposition_date2022-06-24
Structure title titleCrystal structure of MERS-CoV spike stem helix peptide in complex with Fab of broadly neutralizing antibody CC68.109 isolated from a vaccinated COVID-19 convalescent
Keywords keywords;broadly neutralizing antibody, pan-betacoronavirus, S2 stem helix, spike, SARS-CoV-2, MERS-CoV, HCoV-HKU1, sarbecovirus, cross-reactive, cross-neutralizing, IMMUNE SYSTEM ;; IMMUNE SYSTEM
Experimental Method methodX-RAY DIFFRACTION

3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier30.44
Radius of gyration Rg (electron density) rg_electron29.74
Forward intensity I(0) i0140327000.00
Molecular weight molecular_weight92151.0 kDa
Excluded volume excluded_volume114350 ų
Envelope volume envelope_volume147730 ų
Hydration-shell volume shell_volume41706 ų
Envelope diameter envelope_diameter110.5
Shell Rg shell_rg36.83
Envelope Rg envelope_rg29.43
Shape Rg shape_rg29.72
Total Rg total_rg30.42
Total atoms total_atoms6507
Residues n_residues872
Spherical-harmonic order n_harmonics20
q range q_range— – 0.5000 −1
Data points n_points101
Shell type shell_typedirectional
Solvent electron density solvent_density0.3340 e/ų
Shell contrast contrast_shell0.0300 e/ų
CRYSOL version crysol_version4.1.3

4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax104.5
Rg (real space) rg_real30.41
Rg uncertainty (real space) rg_real_error0.81
I(0) (real space) i0_real1.4030e+08
I(0) uncertainty (real space) i0_real_error2.0610e+06
Rg (reciprocal space) rg_reciprocal30.42
I(0) (reciprocal space) i0_reciprocal140300000.0000
Solution quality estimate total_estimate0.8599
Solution quality rating solution_quality GOOD a GOOD solution
P(r) peaks n_peaks2
Primary peak position r_peak_primary38.2
Skewness Skewness skewness0.392
Kurtosis Kurtosis kurtosis-0.015
Angular range angular_range— – 0.2600 −1
Current regularization parameter α current_alpha0.0000
Highest regularization parameter α highest_alpha25320000.0000
Real-space data points n_real_points53
GNOM version gnom_version4.1.3
Quality Criteria quality_criteria AN1: 0.000; Oscil: 0.735; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.997; Smooth: 0.972

5. Crystallography and Experiment 5. Crystallography & Experiment

6. Entities and Polymers Entities & Polymers (3)

7. Fold Classification (SCOP + CATH) 8 domains

CATH v4.4 (8 domains)

Domain ID domain_id8dgxA01
Class class2 — Mainly Beta
Architecture architecture60 — Sandwich
Topology topology40 — Immunoglobulin-like
Homologous superfamily homologous superfamily10 — Immunoglobulins
Domain ID domain_id8dgxA02
Class class2 — Mainly Beta
Architecture architecture60 — Sandwich
Topology topology40 — Immunoglobulin-like
Homologous superfamily homologous superfamily10 — Immunoglobulins
Domain ID domain_id8dgxB01
Class class2 — Mainly Beta
Architecture architecture60 — Sandwich
Topology topology40 — Immunoglobulin-like
Homologous superfamily homologous superfamily10 — Immunoglobulins
Domain ID domain_id8dgxB02
Class class2 — Mainly Beta
Architecture architecture60 — Sandwich
Topology topology40 — Immunoglobulin-like
Homologous superfamily homologous superfamily10 — Immunoglobulins
Domain ID domain_id8dgxH01
Class class2 — Mainly Beta
Architecture architecture60 — Sandwich
Topology topology40 — Immunoglobulin-like
Homologous superfamily homologous superfamily10 — Immunoglobulins
Domain ID domain_id8dgxH02
Class class2 — Mainly Beta
Architecture architecture60 — Sandwich
Topology topology40 — Immunoglobulin-like
Homologous superfamily homologous superfamily10 — Immunoglobulins
Domain ID domain_id8dgxL01
Class class2 — Mainly Beta
Architecture architecture60 — Sandwich
Topology topology40 — Immunoglobulin-like
Homologous superfamily homologous superfamily10 — Immunoglobulins
Domain ID domain_id8dgxL02
Class class2 — Mainly Beta
Architecture architecture60 — Sandwich
Topology topology40 — Immunoglobulin-like
Homologous superfamily homologous superfamily10 — Immunoglobulins

8. Citations (1)

9. Files and Curves (10)