1I9E

TCR DOMAIN

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-1
Synchrotron site	SSRL
Beamline	BL9-1
Temperature [K]	85
Detector technology	IMAGE PLATE
Detector	MARRESEARCH
Wavelength(s)	0.783
Spacegroup name	I 41 2 2
Unit cell lengths	104.032, 104.032, 63.090
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.500 - 2.500
R-factor	0.203 *
Rwork	0.203
R-free	0.23279
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Valpha domain of 2C TCR (PDB entry 1tcr) residues 1-115
RMSD bond length	0.014
RMSD bond angle	1.600 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC (5.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.500	2.540
High resolution limit [Å]	2.500	2.500
Rmerge	0.114	0.748
Number of reflections	6260 *	306 *
<I/σ(I)>	22.2	3.4
Completeness [%]	99.6	100
Redundancy	10.2	10.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, sitting drop *	7.5	25 *	di-sodium tartrate, NaCl, imidazole/HCl, pH 7.5, VAPOR DIFFUSION, temperature 295K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	0.100 (mM)
2	1	reservoir	Na2-tartrate	1 (M)
3	1	reservoir		0.2 (M)
4	1	reservoir	imidazole-HCl	0.1 (M)	pH7.5