8DGV

Crystal structure of MERS-CoV spike stem helix peptide in complex with Fab of broadly neutralizing antibody CC99.103 isolated from a vaccinated COVID-19 convalescent

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	C 1 2 1
Unit cell lengths	127.208, 68.134, 62.952
Unit cell angles	90.00, 117.19, 90.00

Refinement procedure

Resolution	36.350 - 2.300
R-factor	0.205
Rwork	0.203
R-free	0.24910
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	2.350
High resolution limit [Å]	2.300	5.670	2.300
Rmerge	0.153	0.073	0.620
Rmeas	0.169	0.080	0.726
Rpim	0.069	0.033	0.365
Total number of observations	104913
Number of reflections	19960	1425	973
<I/σ(I)>	6.4
Completeness [%]	93.7	96.9	69.8
Redundancy	5.3	5.7	2.9
CC(1/2)		0.996	0.624

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	295.15	19% (v/v) Isopropanol, 19% (w/v) PEG 4000, 5% (v/v) Glycerol, 0.095 M Sodium citrate pH 5.6