1CW2

CRYSTAL STRUCTURE OF THE COMPLEX OF BACTERIAL TRYPTOPHAN SYNTHASE WITH THE TRANSITION STATE ANALOGUE INHIBITOR 4-(2-HYDROXYPHENYLSULFINYL)-BUTYLPHOSPHONIC ACID

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	140
Detector technology	IMAGE PLATE
Collection date	1997-02-02
Detector	RIGAKU RAXIS IIC
Spacegroup name	C 1 2 1
Unit cell lengths	183.340, 59.920, 67.710
Unit cell angles	90.00, 94.55, 90.00

Refinement procedure

Resolution	30.000 - 2.000
R-factor	0.218
Rwork	0.214
R-free	0.25000
RMSD bond length	0.010
RMSD bond angle	1.830
Data reduction software	DENZO
Data scaling software	CCP4 ((TRUNCATE))
Phasing software	X-PLOR
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.700	2.100
High resolution limit [Å]	2.000	2.000
Rmerge	0.054	0.134 *
Total number of observations	238914 *
Number of reflections	47428
<I/σ(I)>	15.37
Completeness [%]	95.8	91.8 *
Redundancy	2.8	2.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	7.8	0 *	12% PEG 4000, 0.75MM SPERMINE, 50MM SODIUM BICINE, 1MM EDTA, 5MM DTT, pH 7.8, VAPOR DIFFUSION, HANGING DROP, temperature 295K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	5-10 (mg/ml)
2	1	drop	inhibitor	1 (mM)
3	1	reservoir	Bicine	50 (mM)
4	1	reservoir	NaEDTA	1 (mM)
5	1	reservoir	spermine	0.8-1.5 (mM)
6	1	reservoir	PEG4000	12 (%)