4IO0

Crystal structure of F128A mutant of an epoxide hydrolase from Bacillus megaterium complexed with its product (R)-3-[1]naphthyloxy-propane-1,2-diol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2012-12-16
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54178
Spacegroup name	P 41 21 2
Unit cell lengths	109.640, 109.640, 117.496
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.250 - 2.900
R-factor	0.1598
Rwork	0.156
R-free	0.23160
Structure solution method	SAD
Starting model (for MR)	4G00
RMSD bond length	0.008
RMSD bond angle	1.117
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.7_637))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.000
High resolution limit [Å]	2.900	6.240	2.900
Rmerge	0.221	0.090	0.790
Number of reflections	121961
<I/σ(I)>	8.337
Completeness [%]	100.0	99.8	100
Redundancy	7.4	6.8	7.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	0.1 M Tris, 2.0 M (NH4)2SO4, 0.2 M Li2SO4, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K