8CMB

Human Leukocyte Antigen class II allotype DR1 presenting SARS-CoV-2 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	2021-10-06
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 2
Unit cell lengths	89.290, 136.120, 41.180
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.180 - 1.840
R-factor	0.195
Rwork	0.193
R-free	0.23120
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.365
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2-4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.430	1.900
High resolution limit [Å]	1.840	1.840
Rmerge	0.126	3.046
Rmeas	0.137	3.162
Rpim		0.842
Number of reflections	84216	4359
<I/σ(I)>	7.71	0.8
Completeness [%]	100.0	99.98
Redundancy	13	13.9
CC(1/2)	0.998	0.368

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	291	0.1 M MES pH 6.0, 20 % PEG1500