7KN4

Crystal structure of SARS-CoV-2 spike protein receptor-binding domain complexed with a pre-pandemic antibody S-E6 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	2020-08-01
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.03373
Spacegroup name	C 1 2 1
Unit cell lengths	242.106, 70.234, 91.889
Unit cell angles	90.00, 108.47, 90.00

Refinement procedure

Resolution	49.382 - 2.700
R-factor	0.2433
Rwork	0.241
R-free	0.29100
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	2.750
High resolution limit [Å]	2.697	7.320	2.700
Rmerge	0.092	0.046	0.560
Rmeas	0.108	0.054	0.681
Rpim	0.055	0.028	0.380
Number of reflections	37826	1962	1647
<I/σ(I)>	7.7
Completeness [%]	93.3	92.3	82.8
Redundancy	3.5	3.5	2.6
CC(1/2)		0.992	0.720

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	293	20% isopropanol, 20% PEG 4000, 0.1 M citrate pH 5.6