1QFE

THE STRUCTURE OF TYPE I 3-DEHYDROQUINATE DEHYDRATASE FROM SALMONELLA TYPHI

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	ENRAF-NONIUS FR571
Temperature [K]	293
Detector technology	IMAGE PLATE
Detector	MARRESEARCH
Spacegroup name	P 1 21 1
Unit cell lengths	60.490, 45.390, 85.470
Unit cell angles	90.00, 95.48, 90.00

Refinement procedure

Resolution	12.000 - 2.100
R-factor	0.199 *
Rwork	0.199
R-free	0.24700
Structure solution method	MIR
RMSD bond length	0.010
RMSD bond angle	1.600
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MLPHARE
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	17.000
High resolution limit [Å]	2.100	2.100
Rmerge	0.104
Total number of observations	66770 *
Number of reflections	23517
Completeness [%]	86.1	74.7
Redundancy	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7 *	4 *	Boys, C.W.G., (1992) J.Mol.Biol., 227, 352. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	phosphate	50 (mM)
2	1	drop	dithiothreitol	0.5 (mM)
3	1	drop	protein	14 (mg/ml)
4	1	reservoir	PEG4000	33 (%(w/v))
5	1	reservoir	citrate phosphate	100 (mM)