7NEG

Crystal structure of the N501Y mutant receptor binding domain of SARS-CoV-2 Spike glycoprotein in complex with COVOX-269 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	2021-01-21
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	C 1 2 1
Unit cell lengths	195.099, 84.950, 57.936
Unit cell angles	90.00, 100.63, 90.00

Refinement procedure

Resolution	56.940 - 2.190
R-factor	0.1959
Rwork	0.195
R-free	0.22280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7bem
RMSD bond length	0.004
RMSD bond angle	0.701
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]	96.000	2.230
High resolution limit [Å]	2.190	2.190
Rmerge	0.177
Rpim	0.050
Number of reflections	48007	2371
<I/σ(I)>	8.4
Completeness [%]	99.9	98.5
Redundancy	13	9.1
CC(1/2)	0.997	0.470

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	294	0.15 M ammonium sulfate, 0.1 M MES pH 6.0 and 15% PEG 4000.