5BS0

MAGE-A3 Reactive TCR in complex with Titin Epitope 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	173.810, 47.480, 119.530
Unit cell angles	90.00, 109.36, 90.00

Refinement procedure

Resolution	81.820 - 2.400
R-factor	0.206
Rwork	0.203
R-free	0.26210
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.700
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]	81.820	81.820	2.190
High resolution limit [Å]	2.130	9.530	2.130
Rmerge	0.093	0.028	0.868
Rpim	0.057	0.017	0.501
Total number of observations	176762	2091	14382
Number of reflections	36248
<I/σ(I)>	11.3	40.2	2
Completeness [%]	98.1	96.7	97.7
Redundancy	3.5	3.4	3.8
CC(1/2)	0.996	0.994	0.524

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	0.2M Ammonium Chloride, 0.1M MES, 20% PEG 4000