7NAB

Crystal structure of human neutralizing mAb CV3-25 binding to SARS-CoV-2 S MPER peptide 1140-1165

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	82.762, 85.241, 87.067
Unit cell angles	90.00, 114.77, 90.00

Refinement procedure

Resolution	38.560 - 2.150
R-factor	0.187
Rwork	0.185
R-free	0.23850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	SABPred model
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX (1.19.2_4158)
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	10.000	2.220
High resolution limit [Å]	2.140	4.610	2.140
Rmerge	0.185	0.158	0.489
Rmeas	0.221	0.188	0.592
Rpim	0.119	0.101	0.329
Number of reflections	57884	5930	5653
<I/σ(I)>	6.7		2.33
Completeness [%]	98.0	98.1	96.3
Redundancy	3.3	3.4	3
CC(1/2)	0.942	0.947	0.714

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	293	10mg/mL CV3-25 Fab mixed with 10-fold (molar-ratio) of S2 peptide (1140-1165), 0.1M Na citrate pH 5.6, 20% PEG4000, 20% isopropanol