8ELH

Crystal Structure of HLA-B*15:01 in complex with spike derived peptide NQKLIANQF from SARS-CoV-2 virus

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	2022-09-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.956
Spacegroup name	P 21 21 21
Unit cell lengths	50.812, 81.241, 110.069
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.080 - 1.850
R-factor	0.1803
Rwork	0.178
R-free	0.22270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8elg
Data reduction software	XDS
Data scaling software	Aimless (0.5.1)
Phasing software	PHASER
Refinement software	PHENIX (1.18-2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.560	45.560	1.890
High resolution limit [Å]	1.850	9.060	1.850
Rmerge	0.217	0.120	2.237
Rmeas	0.226	0.125	2.324
Rpim	0.061	0.036	0.627
Total number of observations	535056	4745	32820
Number of reflections	39747	410	2437
<I/σ(I)>	9.2	18.9	2.6
Completeness [%]	100.0	99.5	100
Redundancy	13.5	11.6	13.5
CC(1/2)	0.996	0.985	0.839

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	0.2 M sodium formate, pH 7.0, 20% w/v PEG3350