8SIR

Crystal structure of SARS-CoV-2 spike receptor-binding domain in complex with broadly neutralizing antibody CC25.54 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)	0.97930
Spacegroup name	P 32 2 1
Unit cell lengths	135.867, 135.867, 87.134
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.760 - 3.300
R-factor	0.2091
Rwork	0.208
R-free	0.23560
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.572
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	3.360
High resolution limit [Å]	3.300	8.940	3.300
Rmerge	0.298	0.060	0.978
Rmeas	0.312	0.063	1.055
Rpim	0.091	0.018	0.381
Total number of observations	164569
Number of reflections	14256	777	705
<I/σ(I)>	2.8
Completeness [%]	99.8	99.9	98.7
Redundancy	11.5	11.7	7.1
CC(1/2)	0.988	0.998	0.321

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20% PEG 3350, 0.2 M potassium sodium tartrate, pH 7.2