43SB

Crystal structure of unbound H2-Q9-restricted TCR C3K

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	2014-06-05
Detector	STFC Large Pixel Detector
Wavelength(s)	0.95373
Spacegroup name	P 1 21 1
Unit cell lengths	63.834, 102.889, 76.869
Unit cell angles	90.00, 106.47, 90.00

Refinement procedure

Resolution	39.380 - 2.010
R-factor	0.191
Rwork	0.187
R-free	0.22370
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.614
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.21.2_5419: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.650	2.060
High resolution limit [Å]	2.010	2.010
Rmerge	0.027	0.217
Rmeas	0.038	0.306
Rpim	0.027	0.217
Number of reflections	50006	3566
<I/σ(I)>	12.2	2.9
Completeness [%]	78.7
Redundancy	1.8
CC(1/2)	0.999	0.942

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293.15	0.1 M HEPES pH 7.5, 20 % (w/v) PEG 3350