3A18

Crystal Structure of Aldoxime Dehydratase (OxdRE) in Complex with Butyraldoxime (soaked crystal)

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	2008-06-30
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	63.118, 148.569, 79.113
Unit cell angles	90.00, 90.30, 90.00

Refinement procedure

Resolution	19.930 - 1.800
R-factor	0.249
Rwork	0.247
R-free	0.28000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3a15
RMSD bond length	0.008
RMSD bond angle	1.112
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	1.860
High resolution limit [Å]	1.800	3.870	1.800
Rmerge	0.084	0.056	0.288
Number of reflections	132895
<I/σ(I)>	17.235
Completeness [%]	99.7	99.9	98
Redundancy	4.2	4.6	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	293	18% (W/V) PEG 4000, 0.075M sodium cacodylate, 0.1M magnesium acetate, pH 7.4, vapor diffusion, hanging drop, temperature 293K