8SMI

Crystal structure of antibody WRAIR-2123 in complex with SARS-CoV-2 receptor binding domain

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	2021-06-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9792
Spacegroup name	P 21 2 21
Unit cell lengths	39.290, 94.430, 201.310
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.410 - 3.500
R-factor	0.2444
Rwork	0.242
R-free	0.29490
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.697
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.710
High resolution limit [Å]	3.500	3.500
Number of reflections	16572	2649
<I/σ(I)>	5.1
Completeness [%]	90.1
Redundancy	3.4
CC(1/2)	0.890	0.830

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.12 M alcohol mixture (1,6-Hexanediol; 1-Butanol; 1,2-Propanediol; 2-Propanol; 1,4-Butanediol; 1,3-Propanediol), 0.1M buffer system 3 (Tris base and BICINE, pH 8.5), 50% precipitant mix 4 (25% v/v MPD; 25% PEG 1000; 25% w/v PEG 3350), 0.1 M Manganese(II) chloride tetrahydrate