1C29

CRYSTAL STRUCTURE OF THE COMPLEX OF BACTERIAL TRYPTOPHAN SYNTHASE WITH THE TRANSITION STATE ANALOGUE INHIBITOR 4-(2-HYDROXYPHENYLTHIO)-1-BUTENYLPHOSPHONIC ACID

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	140
Detector technology	IMAGE PLATE
Collection date	1997-05-27
Detector	RIGAKU RAXIS IIC
Spacegroup name	C 1 2 1
Unit cell lengths	182.290, 58.870, 67.400
Unit cell angles	90.00, 94.40, 90.00

Refinement procedure

Resolution	30.000 - 2.300
R-factor	0.214
Rwork	0.208
R-free	0.27500
RMSD bond length	0.010
RMSD bond angle	24.700 *
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]	42.200	2.400
High resolution limit [Å]	2.300	2.300
Rmerge	0.076	0.174
Total number of observations	245222 *
Number of reflections	29830
<I/σ(I)>	12.9
Completeness [%]	92.6	93
Redundancy	2.1	2.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	7.8	295	pH was adjusted with NaOH *

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 (%)