5C07

1E6 TCR in complex with HLA-A02 carrying YQFGPDFPIA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	CCD
Collection date	2010-10-01
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9795
Spacegroup name	P 1
Unit cell lengths	43.700, 100.470, 122.100
Unit cell angles	96.95, 98.11, 96.61

Refinement procedure

Resolution	49.410 - 2.110
R-factor	0.1932
Rwork	0.191
R-free	0.23700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3UTP and 3UTQ
RMSD bond length	0.017
RMSD bond angle	1.917
Data reduction software	XDS
Data scaling software	SCALA (3.3.15)
Phasing software	PHASER (2.5.6)
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.413	49.413	2.160
High resolution limit [Å]	2.108	9.430	2.110
Rmerge		0.027	0.358
Rmeas	0.069
Rpim	0.046	0.022	0.349
Total number of observations	246727	2724	18062
Number of reflections	113252
<I/σ(I)>	11.7	29.5	2.4
Completeness [%]	97.0	96.1	95.9
Redundancy	2.2	2.2	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.2M sodium cholride, 0.1M HEPES pH7, 20% PEG 3350