5WKH

D30 TCR in complex with HLA-A*11:01-GTS3

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	CCD
Collection date	2015-04-22
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.954
Spacegroup name	P 1 21 1
Unit cell lengths	77.389, 170.536, 85.692
Unit cell angles	90.00, 113.89, 90.00

Refinement procedure

Resolution	46.010 - 3.200
R-factor	0.18
Rwork	0.177
R-free	0.24600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.080
Data scaling software	SCALA (3.3.21)
Phasing software	PHASER
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.010	46.010	3.370
High resolution limit [Å]	3.200	10.120	3.200
Rmerge		0.042	0.599
Rmeas		0.072	0.050
Rpim	0.131	0.038	0.364
Number of reflections	33473		4865
<I/σ(I)>	6.7		2.7
Completeness [%]	99.8	97.8	99.9
Redundancy	3.7	3.6	3.7
CC(1/2)		0.996	0.724

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	277	17%PEG8000, 2% Ethylen glycol, 0.1M HEPES pH7.5