8DAO

Crystal structure of SARS-CoV-2 spike stem fusion peptide in complex with neutralizing antibody COV44-79

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-03-22
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.033
Spacegroup name	P 41 2 2
Unit cell lengths	100.368, 100.368, 229.939
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.880 - 2.800
R-factor	0.2332
Rwork	0.231
R-free	0.28370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8d6z
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	0.179	0.064	1.410
Rmeas	0.188	0.067	1.482
Rpim	0.056	0.019	0.439
Total number of observations	309440
Number of reflections	29592	1701	1384
<I/σ(I)>	2.9
Completeness [%]	98.9	100	95.9
Redundancy	10.5	12.1	9.9
CC(1/2)		0.999	0.406

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293.15	0.1 M Tris, pH 8.5, 0.01 M nickel (II) chloride, and 20% PEG monomethyl ether 2000