4MNQ

TCR-peptide specificity overrides affinity enhancing TCR-MHC interactions

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-06-30
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9763
Spacegroup name	P 1 21 1
Unit cell lengths	94.220, 48.490, 118.070
Unit cell angles	90.00, 107.86, 90.00

Refinement procedure

Resolution	42.150 - 2.742
R-factor	0.21767
Rwork	0.214
R-free	0.28438
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.571
Data scaling software	Aimless (0.1.16)
Phasing software	PHASER
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.150	42.150	2.810
High resolution limit [Å]	2.740	12.260	2.740
Rmerge	0.121	0.039	0.909
Number of reflections	26577
<I/σ(I)>	8.3	19	1.8
Completeness [%]	82.0	66.5	85.6
Redundancy	1.6	1.4	1.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	TRIS 0.02M, 20% PEG 4000, 0.01M NaCl, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K