5C0C

1E6 TCR in complex with HLA-A02 carrying RQFGPDWIVA

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	43.920, 100.370, 122.730
Unit cell angles	96.90, 98.02, 96.07

Refinement procedure

Resolution	120.380 - 1.974
R-factor	0.1904
Rwork	0.189
R-free	0.22730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3UTP and 3UTQ
RMSD bond length	0.019
RMSD bond angle	2.040
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]	120.384	120.384	2.030
High resolution limit [Å]	1.970	8.830	1.970
Rmerge		0.041	0.324
Rmeas	0.060
Rpim	0.040	0.025	0.380
Total number of observations	276077	3230	20111
Number of reflections	139923
<I/σ(I)>	8.3	16.2	2.1
Completeness [%]	97.4	98	96
Redundancy	2	2.1	2

Crystallization Conditions

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