6TMO

Structure determination of an enhanced affinity TCR, a24b17, in complex with HLA-A*02:01 presenting a MART-1 peptide, EAAGIGILTV

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	2011-01-30
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9795
Spacegroup name	P 43
Unit cell lengths	121.490, 121.490, 82.680
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.330 - 2.100
R-factor	0.1744
Rwork	0.172
R-free	0.20880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hgi
RMSD bond length	0.016
RMSD bond angle	1.556
Data reduction software	xia2
Data scaling software	SCALA (3.3.15)
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	54.332	54.332	2.150
High resolution limit [Å]	2.100	9.390	2.100
Rmerge		0.029	0.713
Rmeas	0.096	0.033	0.807
Rpim	0.033	0.012	0.277
Total number of observations		5911	42829
Number of reflections	69920	800	5110
<I/σ(I)>	16	39.3	3.6
Completeness [%]	99.4	95.8	99
Redundancy	8.3	7.4	8.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	0.1 M HEPES pH 7.5 0.2 M Ammonium Sulphate 15 % PEG 4000 8.7% Glycerol