1TS4

Q139K MUTANT OF TOXIC SHOCK SYNDROME TOXIN-1 FROM S. AUREUS

Experimental procedure

Source type	ROTATING ANODE
Source details	RIGAKU RUH2R
Temperature [K]	293
Detector technology	AREA DETECTOR
Collection date	1997-03
Detector	SIEMENS
Spacegroup name	H 3 2
Unit cell lengths	152.350, 152.350, 142.310
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 3.400
R-factor	0.21
Rwork	0.210
R-free	0.28700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1TSS
RMSD bond length	0.022
RMSD bond angle	2.370
Data reduction software	XENGEN
Data scaling software	XENGEN
Phasing software	X-PLOR (3.8)
Refinement software	X-PLOR (3.8)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	3.600
High resolution limit [Å]	3.400	3.400
Rmerge	0.149 *	0.360 *
Total number of observations	64169 *
Number of reflections	8172 *
<I/σ(I)>	6.1	1
Completeness [%]	99.0	100
Redundancy	7.8	6.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	4	18 *	pH 4

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	10 (mg/ml)
2	1	reservoir	acetate	50 (mM)
3	1	reservoir	PEG4000	4-16 (%)
4	1	reservoir		1 (M)
5	1	reservoir		100-200 (mM)