9LE9

Complex structure of THC-4447 Fab bound to SARS-CoV-2 XBB.1.5 RBD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-11-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97918
Spacegroup name	C 1 2 1
Unit cell lengths	154.400, 142.131, 95.856
Unit cell angles	90.00, 123.98, 90.00

Refinement procedure

Resolution	47.790 - 3.140
R-factor	0.2812
Rwork	0.281
R-free	0.29090
Structure solution method	SAD
RMSD bond length	0.013
RMSD bond angle	1.530
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.18.2_3874: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	95.130	3.310
High resolution limit [Å]	3.140	3.140
Number of reflections	58955	4402
<I/σ(I)>	6.1
Completeness [%]	100.0
Redundancy	6.7
CC(1/2)	0.986	0.525

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291.5	0.05 M caesium chloride, 0.1 M MES pH6.5,30 % v/v Jeffamine M-600