7PS5

Crystal structure of the receptor binding domain of SARS-CoV-2 beta variant spike glycoprotein in complex with Beta-47 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	2021-07-14
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97627
Spacegroup name	P 21 21 21
Unit cell lengths	78.101, 114.409, 168.972
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.350 - 3.140
R-factor	0.2277
Rwork	0.226
R-free	0.27380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7orb
RMSD bond length	0.003
RMSD bond angle	0.536
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	3.200
High resolution limit [Å]	3.140	3.140
Rmerge	0.229
Rpim	0.068
Number of reflections	27125	1313
<I/σ(I)>	7.8	0.3
Completeness [%]	100.0
Redundancy	12.2
CC(1/2)	0.998	0.365

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M Potassium chloride, 0.1 M Tris pH 8.0 and 15% (w/v) PEG 2000 MME