4JFD

Preservation of peptide specificity during TCR-MHC contact dominated affinity enhancement of a melanoma-specific TCR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	CCD
Collection date	2010-10-08
Wavelength(s)	0.9763
Spacegroup name	P 43
Unit cell lengths	121.490, 121.490, 82.960
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.330 - 2.460
R-factor	0.2045
Rwork	0.202
R-free	0.24830
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.021
RMSD bond angle	1.174
Data reduction software	xia2
Data scaling software	SCALA (3.3.15)
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	54.332	54.332	2.520
High resolution limit [Å]	2.460	10.990	2.460
Rmerge	0.073	0.033	0.750
Total number of observations		3629	27489
Number of reflections	44185
<I/σ(I)>	17.1	18.2	1
Completeness [%]	100.0	97.8	100
Redundancy	8.2	6.9	8.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	0.1 M TRIS, 15% PEG 4000, 17.4% glycerol, pH 7.5, vapor diffusion, sitting drop, temperature 291K