9C6Y

Crystal structure of SARS-CoV-2 XBB.1.5 RBD bound to COV2-3906 Fab

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-04-09
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.961
Spacegroup name	P 21 21 21
Unit cell lengths	66.971, 170.851, 231.543
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.500 - 2.680
R-factor	0.2082
Rwork	0.207
R-free	0.24180
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.067
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.500	2.770
High resolution limit [Å]	2.680	2.680
Number of reflections	75613	7276
<I/σ(I)>	10.7	0.9
Completeness [%]	99.9	100
Redundancy	13.8	14.5
CC(1/2)	0.996	0.492

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	1.4 M ammonium sulfate, 0.1 M sodium acetate pH 5.1, 2 mM DL-panthenol