2TSS

TOXIC SHOCK SYNDROME TOXIN-1 FROM STAPHYLOCOCCUS AUREUS: ORTHORHOMBICC222(1) CRYSTAL FORM

Replaces:  1TSS

Experimental procedure

Source type	ROTATING ANODE
Source details	RIGAKU RUH2R
Temperature [K]	293
Detector technology	AREA DETECTOR
Collection date	1992-10
Detector	SIEMENS
Spacegroup name	C 2 2 21
Unit cell lengths	108.700, 177.500, 97.600
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	5.000 - 2.050
R-factor	0.154
Rwork	0.154
Structure solution method	MIR
RMSD bond length	0.010
RMSD bond angle	24.600 *
Data reduction software	XENGEN
Data scaling software	XENGEN
Phasing software	MLPHARE
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.170
High resolution limit [Å]	2.050	2.050
Rmerge	0.067 *	0.294 *
Number of reflections	56673
<I/σ(I)>	7.9	1
Completeness [%]	94.0	83
Redundancy	3.8	2.71

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	4.5	4,18 *	50-100 MM CITRATE-PHOSPHATE OR ACETATE BUFFER, PH 4-5, 4-8% PEG 4000, 0.25-1M LICL, pH 4.5

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	citrate-phosphate	50-100 (mM)	or acetate
2	1	reservoir	PEG4000	4-8 (%)
3	1	reservoir		0.25-1 (M)
4	1	drop	protein	10 (mg/ml)