8CMI

Human Leukocyte Antigen class II allotype DR1 presenting SARS-CoV-2 Omicron (BA.1) Spike peptide S761-775

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 32 2 1
Unit cell lengths	148.190, 148.190, 129.071
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.510 - 2.600
R-factor	0.194
Rwork	0.192
R-free	0.23640
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.595
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]	48.670	2.690
High resolution limit [Å]	2.600	2.600
Rmerge	0.358	2.637
Rmeas	0.367	2.699
Rpim	0.079	0.571
Number of reflections	50460	4998
<I/σ(I)>	5.93	0.56
Completeness [%]	99.5	99.09
Redundancy	21.1	21.8
CC(1/2)	0.992	0.522

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	0.1 M TRIS pH 7.0, 28 % PEG8000, 0.2 M ammonium sulphate