5BRZ

MAGE-A3 reactive TCR in complex with MAGE-A3 in HLA-A1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-01-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97950
Spacegroup name	C 1 2 1
Unit cell lengths	173.590, 47.500, 119.250
Unit cell angles	90.00, 109.12, 90.00

Refinement procedure

Resolution	82.010 - 2.620
R-factor	0.1971
Rwork	0.193
R-free	0.26830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1W72 and 3O4L
RMSD bond length	0.012
RMSD bond angle	1.597
Data reduction software	XDS
Data scaling software	Aimless (0.1.27)
Phasing software	PHASER (2.5.1)
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	82.010	82.010	2.690
High resolution limit [Å]	2.620	11.720	2.620
Rmerge	0.107	0.020	0.915
Rpim	0.064	0.013	0.588
Total number of observations	99682	1113	7447
Number of reflections	27833
<I/σ(I)>	12.4	39.7	1.9
Completeness [%]	98.9	93	99.7
Redundancy	3.6	3.3	3.7
CC(1/2)	0.995	0.999	0.450

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.2M ammonium chloride, 0.1M HEPES pH7, 15% PEG 8000