5C0B

1E6 TCR in complex with HLA-A02 carrying RQFGPDFPTI

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	43.940, 100.280, 122.440
Unit cell angles	96.98, 98.05, 96.53

Refinement procedure

Resolution	42.760 - 2.030
R-factor	0.194
Rwork	0.192
R-free	0.23070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3UTQ for the MHC part and 4UTQ for the TCR part.
RMSD bond length	0.018
RMSD bond angle	1.923
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]	42.760	42.760	2.080
High resolution limit [Å]	2.030	9.080	2.030
Rmerge		0.040	0.268
Rmeas	0.069
Rpim	0.046	0.024	0.428
Total number of observations	253296	2991	17666
Number of reflections	128366
<I/σ(I)>	8	16.9	2
Completeness [%]	97.6	97.6	96.7
Redundancy	2	2.1	1.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.1M HEPES, pH 7.5, 15% PEG 4000, 0.2M sodium acetate