7TP4

Crystal structure of SARS-CoV-2 receptor binding domain in complex with neutralizing antibody K398.22

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	2021-03-03
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9793
Spacegroup name	C 2 2 21
Unit cell lengths	68.638, 277.273, 91.386
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.212 - 1.950
R-factor	0.2059
Rwork	0.205
R-free	0.23060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6w41
Data reduction software	autoPROC
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.190	47.190	1.790
High resolution limit [Å]	1.740	7.780	1.740
Rmerge	0.090	0.055	5.240
Rmeas	0.094	0.058	5.691
Rpim	0.026	0.017	2.165
Total number of observations	1085173	13105	43235
Number of reflections	89537	1130	6472
<I/σ(I)>	12.1	40.9	0.3
Completeness [%]	99.8	99.6	98.2
Redundancy	12.1	11.6	6.7
CC(1/2)	0.999	0.998	0.158

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	0.2 M ammonium formate and 20% (w/v) PEG 3350