8DTX

Crystal structure of SARS-CoV-2 spike stem helix peptide in complex with neutralizing antibody COV89-22

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)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	42.086, 76.916, 154.379
Unit cell angles	90.00, 93.78, 90.00

Refinement procedure

Resolution	42.710 - 1.600
R-factor	0.1863
Rwork	0.185
R-free	0.21030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7sjs
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.630
High resolution limit [Å]	1.600	4.340	1.600
Rmerge	0.084	0.060	0.938
Rmeas	0.092	0.065	1.091
Rpim	0.036	0.025	0.552
Total number of observations	599784
Number of reflections	99765	6511	1145
<I/σ(I)>	8.9
Completeness [%]	77.3	98.2	17.7
Redundancy	6	6.7	3.7
CC(1/2)		0.997	0.526

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	293.15	0.1 M sodium citrate, pH 5.6, 20% 2-propanol, and 20% PEG4000