7TCQ

Crystal structure of SARS-CoV-2 neutralizing antibody WS6 in complex with spike S2 peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-09-19
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1
Spacegroup name	C 1 2 1
Unit cell lengths	155.063, 64.518, 137.963
Unit cell angles	90.00, 117.34, 90.00

Refinement procedure

Resolution	40.230 - 2.020
R-factor	0.1725
Rwork	0.172
R-free	0.21280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7jkt
RMSD bond length	0.008
RMSD bond angle	0.928
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.19)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.070
High resolution limit [Å]	2.020	5.510	2.030
Rmerge	0.132	0.058	0.792
Rmeas	0.157	0.068	0.949
Rpim	0.083	0.035	0.513
Number of reflections	75544	3769	3326
<I/σ(I)>	6.7
Completeness [%]	95.4	95.5	88.8
Redundancy	3.3	3.5	2.8
CC(1/2)		0.993	0.413

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	1.5 M Ammonium sulfate and 30 % PEG400