3HI4

Switching catalysis from hydrolysis to perhydrolysis in P. fluorescens esterase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	120
Detector technology	IMAGE PLATE
Collection date	2008-12-08
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 32
Unit cell lengths	145.490, 145.490, 129.990
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.970 - 2.250
R-factor	0.16643
Rwork	0.165
R-free	0.20158
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1va4
RMSD bond length	0.026
RMSD bond angle	1.967
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (6.1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.970	2.290
High resolution limit [Å]	2.250	2.250
Number of reflections	146673
<I/σ(I)>	12.3	2.15
Completeness [%]	99.6	99.6
Redundancy	2.7	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291	1.75M ammonium sulfate 1% PEG 400, 0.1M HEPES pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K