8D36

Crystal structure of SARS-CoV-2 fusion peptide in complex with neutralizing antibody COV44-62

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	2022-03-10
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97946
Spacegroup name	C 1 2 1
Unit cell lengths	99.535, 71.915, 76.258
Unit cell angles	90.00, 114.16, 90.00

Refinement procedure

Resolution	39.200 - 1.450
R-factor	0.1976
Rwork	0.197
R-free	0.21870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6w41
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	1.490
High resolution limit [Å]	1.450	3.960	1.460
Rmerge	0.069	0.043	0.743
Rmeas	0.075	0.047	0.829
Rpim	0.031	0.019	0.360
Number of reflections	80350	4282	2783
<I/σ(I)>	9.3
Completeness [%]	93.5	96.8	65
Redundancy	5.6	5.8	4.3
CC(1/2)		0.997	0.767

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	293.15	0.1 M sodium citrate, pH 4, 1 M lithium chloride, and 10% PEG6000