9LFO

Complex structure of THC-2199 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	2024-05-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97918
Spacegroup name	C 2 2 21
Unit cell lengths	97.790, 120.298, 317.112
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.890 - 2.910
R-factor	0.3
Rwork	0.300
R-free	0.35110
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.727
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]	158.560	3.070
High resolution limit [Å]	2.910	2.910
Number of reflections	79216	6004
<I/σ(I)>	6.1
Completeness [%]	100.0
Redundancy	12.3
CC(1/2)	0.983	0.408

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291.5	0.2 M Ammonium fl uoride, 20% w/v Polyethylene glycol 3,350