4IXW

Halohydrin dehalogenase (HheC) bound to ethyl (2S)-oxiran-2-ylacetate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2010-07-20
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9395
Spacegroup name	P 43 21 2
Unit cell lengths	105.130, 105.130, 122.170
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	63.510 - 2.470
R-factor	0.21687
Rwork	0.214
R-free	0.27380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB code 1PWZ
RMSD bond length	0.010
RMSD bond angle	1.239
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.5.0070)

Data quality characteristics

	Overall
Low resolution limit [Å]	63.510
High resolution limit [Å]	2.470
Rmerge	0.070
Number of reflections	24644
<I/σ(I)>	14
Completeness [%]	98.5
Redundancy	5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	12.5% (w/v) PEG 8000,0.2 M Magnesium Chloride, 0.1 M Tris-Cl pH 8, VAPOR DIFFUSION, SITTING DROP, temperature 293K