8SIT

Crystal structure of SARS-CoV-2 spike receptor-binding domain in complex with broadly neutralizing antibody CC84.24 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	2021-10-08
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.03317
Spacegroup name	P 21 21 21
Unit cell lengths	101.394, 105.980, 247.040
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.700 - 2.910
R-factor	0.2634
Rwork	0.261
R-free	0.30910
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.978
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]	2.900	7.860	2.900
Rmerge	0.214	0.102	0.766
Rmeas	0.233	0.110	0.885
Rpim	0.089	0.041	0.430
Total number of observations	341806
Number of reflections	54891	2870	2362
<I/σ(I)>	5.1
Completeness [%]	92.5	89	81.3
Redundancy	6.2	7	3.5
CC(1/2)	0.983	0.987	0.421

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	20% (w/v) PEG 3000, 0.1 M Sodium citrate pH 5.5