7N4L

Crystal structure of SARS-CoV-2 receptor binding domain in complex with neutralizing human antibody WRAIR-2125.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-E
Synchrotron site	APS
Beamline	21-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-04-21
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97
Spacegroup name	P 61
Unit cell lengths	188.870, 188.870, 65.170
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.983 - 3.601
R-factor	0.2658
Rwork	0.262
R-free	0.32940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7l2e
RMSD bond length	0.005
RMSD bond angle	0.894
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	163.600	3.710
High resolution limit [Å]	3.430	3.430
Number of reflections	16510	8436
<I/σ(I)>	4.3
Completeness [%]	78.0
Redundancy	2.4
CC(1/2)	0.980	0.400

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	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) and 0.1 M Manganese(II) chloride tetrahydrate