8DGX

Crystal structure of MERS-CoV spike stem helix peptide in complex with Fab of broadly neutralizing antibody CC68.109 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	68.997, 66.499, 94.386
Unit cell angles	90.00, 107.76, 90.00

Refinement procedure

Resolution	46.690 - 2.890
R-factor	0.2351
Rwork	0.233
R-free	0.27980
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	2.950
High resolution limit [Å]	2.890	7.860	2.900
Rmerge	0.082	0.043	0.725
Rmeas	0.100	0.053	0.890
Rpim	0.056	0.029	0.509
Number of reflections	17356	957	631
<I/σ(I)>	6.4
Completeness [%]	94.4	99.1	73
Redundancy	3	3	2.6
CC(1/2)		0.994	0.450

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293.15	0.17 M Sodium acetate, 25.5% (w/v) PEG 4000, 15% (v/v) Glycerol, 0.085 M Tris pH 8.5