5NHT

human 199.54-16 TCR in complex with Melan-A/MART-1 (26-35) peptide and HLA-A2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM30A
Synchrotron site	ESRF
Beamline	BM30A
Temperature [K]	110
Detector technology	CCD
Collection date	2015-02-13
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979742
Spacegroup name	C 1 2 1
Unit cell lengths	222.077, 49.284, 96.133
Unit cell angles	90.00, 97.61, 90.00

Refinement procedure

Resolution	16.000 - 3.200
R-factor	0.21735
Rwork	0.213
R-free	0.29874
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1oga 3qdj
RMSD bond length	0.009
RMSD bond angle	1.352
Data reduction software	XDS (VERSION March 1, 2015)
Data scaling software	XSCALE (VERSION March 1, 2015 BUILT=20150215)
Phasing software	PHASER (2.5.7)
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	16.000	3.290
High resolution limit [Å]	3.200	3.200
Number of reflections	17189	1282
<I/σ(I)>	4.79	1.26
Completeness [%]	98.5	98.8
Redundancy	3.66	3.7
CC(1/2)	0.990	0.860

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	PEG3350 8 %, K Thiocyanate 0.1 M, Bis-Tris propane pH 6.5 0.1 M, protein concentration 3.5 mg/ml