8DGW

Crystal structure of HCoV-HKU1 spike stem helix peptide in complex with Fab of broadly neutralizing antibody CC95.108 isolated from a vaccinated COVID-19 convalescent

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-1
Synchrotron site	SSRL
Beamline	BL12-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-22
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97946
Spacegroup name	H 3
Unit cell lengths	157.422, 157.422, 205.095
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.360 - 2.810
R-factor	0.2183
Rwork	0.217
R-free	0.24810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7JMW; 7KN4
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.850
High resolution limit [Å]	2.800	7.590	2.800
Rmerge	0.143	0.042	1.131
Rmeas	0.164	0.049	1.327
Rpim	0.080	0.023	0.678
Total number of observations	184320
Number of reflections	45677	2230	2231
<I/σ(I)>	7.1
Completeness [%]	99.1	96.7	97.9
Redundancy	4	3.9	3.5
CC(1/2)		0.994	0.383

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	0.2 M Ammonium formate, 20% (w/v) PEG 3350