1ET9

CRYSTAL STRUCTURE OF THE SUPERANTIGEN SPE-H FROM STREPTOCOCCUS PYOGENES

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	298
Detector technology	IMAGE PLATE
Collection date	1999-02-05
Detector	MARRESEARCH
Spacegroup name	P 1 21 1
Unit cell lengths	36.650, 45.780, 64.430
Unit cell angles	90.00, 92.14, 90.00

Refinement procedure

Resolution	15.000 - 1.900
R-factor	0.199
Rwork	0.199
R-free	0.22000
RMSD bond length	0.005
RMSD bond angle	1.110 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (0.5)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	15.000	1.930
High resolution limit [Å]	1.900	1.900
Rmerge	0.052	0.253
Total number of observations	100271 *
Number of reflections	15696 *
<I/σ(I)>	20.4
Completeness [%]	92.4	79.6 *
Redundancy	2.8	1.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8 *	18 *	PEG 6000, potassium succinate, sodium phosphate, pH 5.1, VAPOR DIFFUSION, HANGING DROP, temperature 291K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	9.6 (mg/ml)
2	1	drop	phosphate	50 (mM)
3	1	reservoir	succinate/KOH	200 (mM)
4	1	reservoir	PEG6000	22 (%)