8SIS

Crystal structure of SARS-CoV-2 spike receptor-binding domain in complex with broadly neutralizing antibody CC84.2 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 XE 16M
Wavelength(s)	1.03317
Spacegroup name	P 1 21 1
Unit cell lengths	68.698, 80.188, 73.537
Unit cell angles	90.00, 94.90, 90.00

Refinement procedure

Resolution	48.010 - 3.080
R-factor	0.2583
Rwork	0.256
R-free	0.30290
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.686
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	3.150
High resolution limit [Å]	3.080	8.400	3.100
Rmerge	0.205	0.066	1.181
Rmeas	0.234	0.076	1.346
Rpim	0.112	0.037	0.636
Number of reflections	14522	747	706
<I/σ(I)>	4
Completeness [%]	97.9	96.5	97
Redundancy	4.2	4.1	4.2
CC(1/2)	0.992	0.986	0.717

Crystallization Conditions

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