8XYE

Crystal structure of SARS-CoV-2 BA.4 RBD and human ACE2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-09-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9798
Spacegroup name	P 1 21 1
Unit cell lengths	84.468, 165.822, 98.981
Unit cell angles	90.00, 102.18, 90.00

Refinement procedure

Resolution	31.370 - 3.320
R-factor	0.1932
Rwork	0.191
R-free	0.24210
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.511
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX ((1.19.1_4122: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.440
High resolution limit [Å]	3.320	3.320
Number of reflections	38548	3353
<I/σ(I)>	7.4
Completeness [%]	98.2
Redundancy	5.4
CC(1/2)	0.976	0.725

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291.15	0.1M BICINE, pH9.0,10% w/v PEG20000,2% v/v 1,4-Dioxane