2ICW

Crystal structure of a complete ternary complex between TCR, superantigen, and peptide-MHC class II molecule

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X4A
Synchrotron site	NSLS
Beamline	X4A
Temperature [K]	100
Detector technology	CCD
Collection date	2004-09-12
Detector	ADSC QUANTUM 4
Wavelength(s)	0.97951
Spacegroup name	P 1
Unit cell lengths	61.516, 86.822, 116.981
Unit cell angles	110.27, 92.32, 107.87

Refinement procedure

Resolution	47.790 - 2.410
R-factor	0.242
Rwork	0.242
R-free	0.28800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1r5i 1tcr
RMSD bond length	0.007
RMSD bond angle	1.300
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.800	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.061	0.580
Number of reflections	78311
<I/σ(I)>	16.7	1.7
Completeness [%]	96.0	91.6
Redundancy	1.9	1.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	5.6	298	13-15% PEG 4000, 5% isopropanol, 0.1 M sodium citrate, 2 mM zinc acetate, pH 5.6, EVAPORATION, temperature 298K