6FUP

F11 T-Cell Receptor Recognising PKYVKQNTLKLAT Peptide Presented by HLA-DR*0101

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-10-13
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9200
Spacegroup name	P 21 21 2
Unit cell lengths	85.280, 115.160, 50.710
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.410 - 1.720
R-factor	0.17802
Rwork	0.176
R-free	0.21484
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6eh6
RMSD bond length	0.016
RMSD bond angle	1.847
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.410	1.770
High resolution limit [Å]	1.720	1.720
Rmerge	0.041	0.741
Rmeas	0.045	0.802
Number of reflections	53476	3936
<I/σ(I)>	23.6	2.7
Completeness [%]	98.6	99.4
Redundancy	6.6	6.9
CC(1/2)	1.000	0.814

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	PACT Premier E08: 0.2 M Na SO4, 20% PEG 3350