8TRR

T cell recognition of citrullinated vimentin peptide presented by HLA-DR4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-10-06
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.95374
Spacegroup name	I 1 2 1
Unit cell lengths	98.929, 59.970, 379.159
Unit cell angles	90.00, 90.16, 90.00

Refinement procedure

Resolution	47.890 - 2.650
R-factor	0.2103
Rwork	0.209
R-free	0.24410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6v1a
RMSD bond length	0.009
RMSD bond angle	0.965
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.520	2.720
High resolution limit [Å]	2.650	2.650
Rmerge	0.096	1.054
Number of reflections	65371	4569
<I/σ(I)>	11.9
Completeness [%]	100.0
Redundancy	7
CC(1/2)	0.998	0.806

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	20% w/v PEG8000, 0.1 M Tris, pH 8.5, 0.2 M ammonium sulfate