8CMD

Human Leukocyte Antigen class II allotype DR1 presenting SARS-CoV-2 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	2022-01-28
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9795
Spacegroup name	C 2 2 21
Unit cell lengths	113.023, 156.120, 164.852
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.270 - 2.540
R-factor	0.1955
Rwork	0.193
R-free	0.23810
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.744
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]	91.560	2.630
High resolution limit [Å]	2.540	2.540
Rmerge	0.808	8.588
Rmeas	0.820	8.707
Rpim	0.137
Number of reflections	48332	4754
<I/σ(I)>	8.05	0.88
Completeness [%]	99.7	99.22
Redundancy	35.6	36.8
CC(1/2)	0.994	0.356

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	291	0.1 M MES pH 5.0, 20 % PEG1500