45IC

Complex structure of THZ-65 Fab bound to SARS-CoV-1 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	2024-07-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	95.690, 99.909, 186.585
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.800 - 2.780
R-factor	0.1924
Rwork	0.190
R-free	0.23810
Structure solution method	SAD
RMSD bond length	0.009
RMSD bond angle	1.166
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]	52.800	2.879
High resolution limit [Å]	2.780	2.780
Number of reflections	45756	4508
<I/σ(I)>	3.97
Completeness [%]	99.8
Redundancy	13
CC(1/2)	0.993	0.897

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291.5	0.1 M MES monohydrate pH 6.5, 12% w/v Polyethylene glycol 20,000