9AU1

SARS-CoV-2 XBB.1.5 RBD bound to the VIR-7229 and the S309 Fab fragments

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-BM-C
Synchrotron site	APS
Beamline	14-BM-C
Temperature [K]	293
Detector technology	PIXEL
Collection date	2023-09-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.195
Spacegroup name	P 21 21 21
Unit cell lengths	73.726, 112.525, 170.314
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.980 - 2.410
R-factor	0.2282
Rwork	0.227
R-free	0.25740
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.941
Data reduction software	XDS (June 30, 2023)
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.980	2.450
High resolution limit [Å]	2.410	2.410
Rmerge	0.164
Number of reflections	55433	2722
<I/σ(I)>	13.3	0.5
Completeness [%]	99.9
Redundancy	13.2
CC(1/2)	0.999	0.318

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	0.1 M carboxylic acids (0.02 M sodium formate, 0.02 M ammonium acetate, 0.02 M sodium citrate tribasic dihydrate, 0.02 M potassium sodium tartrate tetrahydrate, 0.02 M sodium oxamate), 0.1 M buffer system 2 pH 7.5 (sodium HEPES, MOPS) and 30% precipitant mix 2 (20% v/v ethylene glycol, 10% w/v PEG 8000)