1UC4

Structure of diol dehydratase complexed with (S)-1,2-propanediol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Temperature [K]	100
Detector technology	CCD
Collection date	2000-04-14
Detector	MARRESEARCH
Wavelength(s)	0.708
Spacegroup name	P 21 21 21
Unit cell lengths	73.830, 121.950, 208.240
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 * - 1.800
R-factor	0.195
Rwork	0.195
R-free	0.23000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1egm
RMSD bond length	0.006
RMSD bond angle	21.500 *
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000 *	1.860
High resolution limit [Å]	1.800	1.800
Rmerge	0.055	0.119
Total number of observations	1991323 *
Number of reflections	152278 *
Completeness [%]	87.3	67.1 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	sandwich-drop vapor diffusion *	8	4 *	PEG6000, ammonium sulfate, Tris, (S)-1,2,-propanediol, pH 8.0, VAPOR DIFFUSION, temperature 278K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	50-60 (mg/ml)
2	1	reservoir	PEG6000	15 (%(w/v))
3	1	reservoir	ammonium sulfate	0.23 (M)
4	1	reservoir	Tris-HCl	0.02 (M)	pH8.0
5	1	reservoir	LDAO	0.2 (%)