9LF4

Complex structure of THC-2027 and THC-4555 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	2023-12-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	62.465, 117.398, 179.971
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.810 - 2.980
R-factor	0.261
Rwork	0.259
R-free	0.28760
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.558
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]	98.330	3.140
High resolution limit [Å]	2.980	2.980
Number of reflections	52062	4001
<I/σ(I)>	4
Completeness [%]	100.0
Redundancy	7.8
CC(1/2)	0.980	0.526

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291.5	0.2 M Potassium sodium tartrate tetrahydrate, 0.1 M BIS-TRIS pH 6.5, 10% w/v Polyethylene glycol 10,000