8TRQ

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	2019-07-27
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.95372
Spacegroup name	P 2 21 21
Unit cell lengths	58.603, 76.616, 224.184
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.550 - 2.750
R-factor	0.2183
Rwork	0.216
R-free	0.26370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6v1a
RMSD bond length	0.009
RMSD bond angle	1.017
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]	46.550	2.900
High resolution limit [Å]	2.750	2.750
Rmerge	0.157	1.767
Number of reflections	27166	3877
<I/σ(I)>	12.4
Completeness [%]	100.0
Redundancy	13.4
CC(1/2)	0.998	0.732

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	20% w/v PEG3350, 0.2 M di-sodium malonate, 0.1 M Bis-Tris propane, pH 6.5, tri-glycine additive