8XYG

Crystal structure of SARS-CoV-2 BQ.1.1 RBD and human ACE2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL10U2
Synchrotron site	SSRF
Beamline	BL10U2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-03-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9798
Spacegroup name	P 1 21 1
Unit cell lengths	73.389, 152.131, 117.438
Unit cell angles	90.00, 102.87, 90.00

Refinement procedure

Resolution	33.920 - 3.640
R-factor	0.2472
Rwork	0.245
R-free	0.29150
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.774
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	3.774
High resolution limit [Å]	3.640	3.644
Number of reflections	27832	2550
<I/σ(I)>	8.94
Completeness [%]	99.7
Redundancy	6.4
CC(1/2)	0.992	0.765

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.1M BIS-TRIS, pH6.5, 16% w/v PEG10000