3A16

Crystal Structure of Aldoxime Dehydratase (OxdRE) in Complex with Propionaldoxime

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	62.710, 147.670, 78.910
Unit cell angles	90.00, 90.01, 90.00

Refinement procedure

Resolution	19.810 - 1.600
R-factor	0.25
Rwork	0.248
R-free	0.27400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3a15
RMSD bond length	0.009
RMSD bond angle	1.203
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (refmac_5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.640
High resolution limit [Å]	1.600	1.600
Rmerge	0.080	0.347
Number of reflections	188090	13912
<I/σ(I)>	23.4	8.1
Completeness [%]	99.9	100
Redundancy	10	10

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; crystal was soaked into propionaldoxime, pH 7.4, vapor diffusion, hanging drop, temperature 293K