5C0A

1E6 TCR in complex with HLA-A02 carrying MVW peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-03-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97630
Spacegroup name	P 1
Unit cell lengths	43.880, 100.020, 123.280
Unit cell angles	96.67, 98.58, 95.80

Refinement procedure

Resolution	31.236 - 2.460
R-factor	0.1948
Rwork	0.193
R-free	0.23170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3UTP and 3UTQ
RMSD bond length	0.014
RMSD bond angle	1.713
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	31.236	31.236	2.520
High resolution limit [Å]	2.460	11.000	2.460
Rmerge		0.080	0.214
Rmeas	0.102
Rpim	0.067	0.047	0.381
Total number of observations	140414	1620	9349
Number of reflections	72534
<I/σ(I)>	4.7	6.3	2.6
Completeness [%]	97.7	93.3	96.2
Redundancy	1.9	2.1	1.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.1M HEPES pH7.5, 15% PEG 4000, 0.2M sodium acetate