7KGT

Crystal Structure of HLA-A*0201 in complex with SARS-CoV-2 N226-234

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	2020-08-15
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.95369
Spacegroup name	P 21 21 21
Unit cell lengths	60.287, 79.684, 111.117
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.570 - 1.900
R-factor	0.1709
Rwork	0.169
R-free	0.20530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3gso
Data reduction software	XDS
Data scaling software	Aimless (0.5.1)
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.080	48.080	1.940
High resolution limit [Å]	1.900	9.110	1.900
Rmerge	0.136	0.056	1.317
Total number of observations	289860	2517	17771
Number of reflections	42802	460	2704
<I/σ(I)>	10.1	21.1	2.3
Completeness [%]	99.7	99.3	99
Redundancy	6.8	5.5	6.6
CC(1/2)	0.995	0.994	0.758

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	277	20% PEG3350 w/v, 0.2M KFormate, 1mM CdCl2