7PS7

Crystal structure of the receptor binding domain of SARS-CoV-2 beta variant spike glycoprotein in complex with Beta-40 Fab

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-08-10
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97624
Spacegroup name	P 1 21 1
Unit cell lengths	41.239, 139.872, 116.411
Unit cell angles	90.00, 100.05, 90.00

Refinement procedure

Resolution	57.310 - 3.900
R-factor	0.2358
Rwork	0.233
R-free	0.28400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7pry
RMSD bond length	0.008
RMSD bond angle	0.841
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.000	3.960
High resolution limit [Å]	3.900	3.900
Rmerge	0.389
Rpim	0.166
Number of reflections	11890	583
<I/σ(I)>	4.9	0.5
Completeness [%]	99.4
Redundancy	6.3
CC(1/2)	0.988	0.246

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	12.5% (w/v) PEG 1000, 12.5% (w/v) PEG 3350, 12.5% (v/v) MPD, 0.02 M of each carboxylic acid and 0.1 M MES/imidazole pH 6.5