8CMC

Human Leukocyte Antigen class II allotype DR1 presenting SARS-CoV-2 Spike peptide S511-530

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	2021-10-07
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9795
Spacegroup name	P 65 2 2
Unit cell lengths	60.576, 60.576, 419.245
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	52.460 - 1.420
R-factor	0.1875
Rwork	0.186
R-free	0.20850
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.438
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]	52.470	1.470
High resolution limit [Å]	1.420	1.420
Rmerge	0.116	3.341
Rmeas	0.117	3.383
Rpim	0.019	0.530
Number of reflections	88010	8568
<I/σ(I)>	16.93	0.73
Completeness [%]	100.0	99.63
Redundancy	38.9	39.4
CC(1/2)	1.000	0.663

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	0.1 M MES pH 7.0, 25 % PEG8000, 0.2 M (NH4)2SO4