7SG2

XPA5 TCR in complex with HLA-DQ2-omega1

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	2020-03-06
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.95370
Spacegroup name	C 1 2 1
Unit cell lengths	137.245, 75.108, 216.431
Unit cell angles	90.00, 103.16, 90.00

Refinement procedure

Resolution	45.440 - 3.100
R-factor	0.2198
Rwork	0.218
R-free	0.25880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6mff 4ozi
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.440	3.200
High resolution limit [Å]	3.100	3.100
Number of reflections	39351	3913
<I/σ(I)>	7.4	1.8
Completeness [%]	99.8	99.9
Redundancy	1.9	1.9
CC(1/2)	0.982	0.661

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	Mother liquor: 16-18% PEG3350, 0.12-0.14 M CaOAc, 0.1 M Tris/HCl at pH 8.0, Additives: 2 mM reduced and oxidised Glutathione