7UR1

SARS-CoV-2 Spike-derived peptide S1215-1224 (YIWLGFIAGL) presented by HLA-A*02:01

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-10
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.953732
Spacegroup name	P 21 21 21
Unit cell lengths	60.651, 81.696, 110.080
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.700 - 2.170
R-factor	0.2364
Rwork	0.234
R-free	0.27670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1oga
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.700	48.700	2.240
High resolution limit [Å]	2.170	8.950	2.170
Rmerge	0.175	0.076	1.298
Rmeas	0.187	0.082	1.390
Rpim	0.067	0.030	0.493
Total number of observations	222397	3309	19422
Number of reflections	29682	504	2525
<I/σ(I)>	5.8	10.5	1.7
Completeness [%]	100.0	99.6	100
Redundancy	7.5	6.6	7.7
CC(1/2)	0.990	0.991	0.705

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20% P3350; 0.2 M K Acet