8Q95

Crystal structure of the SARS-CoV-2 BA.1 RBD with neutralizing-VHHs Ma16B06 and Ma3F05

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-05-09
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1
Spacegroup name	C 1 2 1
Unit cell lengths	82.222, 89.560, 72.198
Unit cell angles	90.00, 111.63, 90.00

Refinement procedure

Resolution	38.220 - 1.600
R-factor	0.177
Rwork	0.175
R-free	0.20620
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.332
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.220	38.220	1.540
High resolution limit [Å]	1.450	4.330	1.450
Rmerge	0.081	0.064	1.500
Rmeas	0.096	0.076	1.808
Number of reflections	165939	6310	26165
<I/σ(I)>	8.08
Completeness [%]	97.4
Redundancy	6.7
CC(1/2)	0.990	0.990	0.460

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.8	293	0.1 M HEPES, 20% (v/v) PEG smear high, 0.15 M Lithium sulphate, 0.05 M magnesium chloride