1G6R

A FUNCTIONAL HOT SPOT FOR ANTIGEN RECOGNITION IN A SUPERAGONIST TCR/MHC COMPLEX

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-1
Synchrotron site	SSRL
Beamline	BL9-1
Temperature [K]	100
Detector technology	IMAGE PLATE
Detector	MARRESEARCH
Wavelength(s)	0.98
Spacegroup name	P 21 21 2
Unit cell lengths	297.710, 94.570, 84.890
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.800
R-factor	0.29 *
Rwork	0.298
R-free	0.32670
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.860 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.800
High resolution limit [Å]	2.700	2.700
Rmerge	0.089	0.389
Number of reflections	52209
<I/σ(I)>	20.3	2.9
Completeness [%]	83.9	93
Redundancy	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	unknown *	7.2	295	used macroseeding, Garcia, K.C., (1997) Proc.Natl.Acad.Sci.USA., 94, 13838. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	PEG4000	12 (%)
2	1	1	Tris acetate	0.2 (M)
3	1	1		0.1 (M)