1ET6

CRYSTAL STRUCTURE OF THE SUPERANTIGEN SMEZ-2 FROM STREPTOCOCCUS PYOGENES

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	110
Detector technology	IMAGE PLATE
Collection date	1998-11-23
Detector	MARRESEARCH
Spacegroup name	C 1 2 1
Unit cell lengths	148.085, 39.935, 104.727
Unit cell angles	90.00, 134.49, 90.00

Refinement procedure

Resolution	18.150 - 1.900
R-factor	0.221
Rwork	0.219
R-free	0.24600
RMSD bond length	0.006 *
RMSD bond angle	1.230 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (0.9)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.970
High resolution limit [Å]	1.900	1.900
Rmerge	0.057	0.312
Total number of observations	227174 *
Number of reflections	34777 *
<I/σ(I)>	21.5
Completeness [%]	97.0 *	89.9 *
Redundancy	3.5	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8 *	18 *	PEG 5000 MME, cacodylate, sodium phosphate, pH 5.7, VAPOR DIFFUSION, HANGING DROP, temperature 291K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	10 (mg/ml)
2	1	drop	phosphate	50 (mM)
3	1	reservoir	cacodylate/KOH	200 (mM)
4	1	reservoir	PEG5000 MME	16 (%)