4INZ

The crystal structure of M145A mutant of an epoxide hydrolase from Bacillus megaterium

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	2012-12-14
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	63.829, 77.651, 120.034
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.941 - 1.700
R-factor	0.1602
Rwork	0.158
R-free	0.20910
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.939
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASES
Refinement software	PHENIX ((phenix.refine: 1.7_637))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.760
High resolution limit [Å]	1.700	3.660	1.700
Rmerge	0.073	0.050	0.439
Number of reflections	416525
<I/σ(I)>	16.092
Completeness [%]	98.2	88.8	99.1
Redundancy	6.4	5.4	6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	291	0.1M Tris, 34% PEG 3000, 0.2M Lithium sulfate , pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 291K