6X45

SARS-CoV2 spike glycoprotein N-terminal heptad repeat domain + SARS-CoV2(QEYKKEKE)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-05-06
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.920087
Spacegroup name	P 21 21 2
Unit cell lengths	53.543, 54.458, 80.119
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.040 - 2.200
R-factor	0.2463
Rwork	0.243
R-free	0.27840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6lxt
RMSD bond length	0.002
RMSD bond angle	0.365
Data reduction software	XDS
Data scaling software	autoPROC (1.0.5)
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	80.120	2.270
High resolution limit [Å]	2.200	2.200
Rmeas	0.096	1.705
Rpim	0.038	0.666
Number of reflections	12351	1047
<I/σ(I)>	9	1.2
Completeness [%]	99.5	99.2
Redundancy	6.5	6.3
CC(1/2)	0.999	0.475

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	293	Peptide solution: Lyophilized TFA salt dissolved in 1% w/v beta-D-octylglucoside; HRN (4 mg/mL), HRC-QEYKKEKE (3 mg/mL) Well solution: 0.1 M Tris pH 7.8, 26% w/v PEG3350, 0.3 M MgCl2 Drop: 1 uL peptide solution, 1 uL well solution Reservoir: 150 uL in VDXm plate