8WDR

Crystal structure of BQ.1.1 RBD complexed with 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	2023-01-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 2 21 21
Unit cell lengths	123.583, 135.407, 154.480
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.750 - 3.470
R-factor	0.2144
Rwork	0.211
R-free	0.26910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6lzg
RMSD bond length	0.003
RMSD bond angle	0.574
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.580
High resolution limit [Å]	3.460	3.460
Number of reflections	32701	3173
<I/σ(I)>	1
Completeness [%]	96.0
Redundancy	3.4
CC(1/2)	0.974	0.510

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.1 M Sodium citrate 5.5, 15% w/v PEG 6000 (MD1-38-1-43)