5NQK

human 199.16 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 ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	110
Detector technology	PIXEL
Collection date	2014-04-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97625
Spacegroup name	C 1 2 1
Unit cell lengths	225.180, 49.720, 95.720
Unit cell angles	90.00, 97.69, 90.00

Refinement procedure

Resolution	48.530 - 3.250
R-factor	0.22803
Rwork	0.224
R-free	0.31617
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5nht
RMSD bond length	0.009
RMSD bond angle	1.293
Data reduction software	XDS (VERSION Nov 1, 2016 BUILT=20161205)
Data scaling software	XSCALE (VERSION Nov 1, 2016 BUILT=20161205)
Phasing software	PHASER (2.7.17)
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.530	3.330
High resolution limit [Å]	3.250	3.250
Number of reflections	16830	1236
<I/σ(I)>	6.28	0.7
Completeness [%]	98.8	98.7
Redundancy	3.3	3.43
CC(1/2)	0.990	0.523

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	PEG3350 11%, bis-tris propane pH 6.5 0.1M, KNa tartrate 0.1M