9ECY

Crystal structure of the SARS-CoV-2 NTD-targeted neutralizing antibody WRAIR-2039

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-03-03
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979180
Spacegroup name	P 21 21 21
Unit cell lengths	63.422, 69.071, 102.475
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.930 - 1.540
R-factor	0.159
Rwork	0.157
R-free	0.19420
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.021
RMSD bond angle	1.785
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.21.1_5286: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	102.480	1.560
High resolution limit [Å]	1.530	1.530
Number of reflections	62489	1167
<I/σ(I)>	14.7
Completeness [%]	92.9
Redundancy	3.4
CC(1/2)	0.910	0.555

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	0.12 M alcohol mixture (1,6-Hexanediol; 1-Butanol; 1,2-Propanediol; 2-Propanol; 1,4-Butanediol; 1,3-Propanediol), 0.1 M buffer system 1 (imidazole and MES monohydrate, pH 6.5), 30% precipitant mix 1 (40% v/v PEG 500 MME; 20% v/v PEG 20000)