4JFE

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	121.610, 121.610, 82.250
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	68.130 - 2.700
R-factor	0.2044
Rwork	0.202
R-free	0.24960
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.019
RMSD bond angle	1.134
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]	68.130	54.345	2.700
High resolution limit [Å]	2.630	11.770	2.630
Rmerge		0.042	0.881
Total number of observations		2325	22136
Number of reflections	35640
<I/σ(I)>	13.5	15	0.8
Completeness [%]	99.9	94.2	100
Redundancy	8.1	5.7	8.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	0.1 M BIS TRIS Propane, 20% PEG 4000, 0.2M Ammonium sulphate, 17.4% glycerol, pH 7.0, vapor diffusion, sitting drop, temperature 291K