4JRX

Crystal Structure of CA5 TCR-HLA B*3505-LPEP complex

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	2011-03-29
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.956
Spacegroup name	P 1 21 1
Unit cell lengths	55.100, 78.408, 105.339
Unit cell angles	90.00, 93.06, 90.00

Refinement procedure

Resolution	19.800 - 2.300
Rwork	0.205
R-free	0.25700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ak4 1zhk
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	BUSTER-TNT

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.800		2.500
High resolution limit [Å]	2.300	10.000	2.300
Rmerge	0.099	0.063	0.505
Rmeas		0.068	0.548
Number of reflections	39947	457	8770
<I/σ(I)>	13.2	28.4	3.98
Completeness [%]	99.8	86.7	100

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.7	298	16% PEG 3350, 0.2M KI, 0.1M Na-cacodylate pH 6.7, vapor diffusion, hanging drop, temperature 298K