8CMH

Human Leukocyte Antigen class II allotype DR1 presenting SARS-CoV-2 Omicron (BA.1) Spike peptide S486-505

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-04-28
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 2
Unit cell lengths	91.034, 120.186, 40.879
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.150 - 1.640
R-factor	0.1836
Rwork	0.182
R-free	0.20820
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.801
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	PHENIX (1.19.2-4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.160	1.700
High resolution limit [Å]	1.640	1.640
Rmerge	0.341	3.678
Rmeas	0.354	3.815
Rpim	0.095	1.005
Number of reflections	55347	5416
<I/σ(I)>	6.2	0.59
Completeness [%]	98.9	97.87
Redundancy	13.6	14.1
CC(1/2)	0.995	0.340

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	291	0.1 M Sodium cacodylate pH 6.0, 25 % PEG4000, 0.2 M ammonium sulphate