8DGU

Crystal structure of SARS-CoV-2 spike stem helix peptide in complex with Fab of broadly neutralizing antibody CC25.106 isolated from a vaccinated COVID-19 convalescent

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-10-31
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.03320
Spacegroup name	P 1 21 1
Unit cell lengths	40.934, 70.719, 76.551
Unit cell angles	90.00, 95.31, 90.00

Refinement procedure

Resolution	40.760 - 1.890
R-factor	0.2159
Rwork	0.214
R-free	0.24510
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	1.930
High resolution limit [Å]	1.890	5.160	1.900
Rmerge	0.091	0.053	0.717
Rmeas	0.103	0.060	0.891
Rpim	0.046	0.027	0.516
Number of reflections	33702	1771	1414
<I/σ(I)>	7.2
Completeness [%]	98.2	100	83.1
Redundancy	4.5	4.9	2.6
CC(1/2)		0.995	0.518

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	293.15	19% (v/v) Isopropanol, 19% (w/v) PEG 4000, 5% (v/v) Glycerol, 0.095 M Sodium citrate pH 5.6