7KN3

Crystal structure of SARS-CoV-2 spike protein receptor-binding domain complexed with a pre-pandemic antibody S-B8 Fab

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-07-18
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.03317
Spacegroup name	H 3
Unit cell lengths	191.564, 191.564, 117.371
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.908 - 2.251
R-factor	0.1881
Rwork	0.186
R-free	0.22190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7jmw
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.300
High resolution limit [Å]	2.250	5.550	2.250
Rmerge	0.098	0.059	0.446
Rmeas	0.106	0.064	0.534
Rpim	0.040	0.023	0.285
Total number of observations	475304
Number of reflections	74079	5108	3622
<I/σ(I)>	6
Completeness [%]	97.4	100	71.4
Redundancy	6.4	7.4	2.6
CC(1/2)		0.998	0.775

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.6	293	20% PEG 3350, 0.2 M sodium sulfate, pH 6.6