1ZO8

X-ray Structure of the haloalcohol dehalogenase HheC of Agrobacterium radiobacter AD1 in complex with (S)-para-nitrostyrene oxide, with a water molecule in the halide-binding site

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2003-04-09
Detector	ADSC QUANTUM 4
Wavelength(s)	0.93
Spacegroup name	P 21 21 2
Unit cell lengths	118.753, 292.821, 146.555
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.940 - 1.900
R-factor	0.208
Rwork	0.208
R-free	0.23500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1zmt
RMSD bond length	0.006
RMSD bond angle	1.400
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.970
High resolution limit [Å]	1.900	1.900
Number of reflections	392451
Completeness [%]	98.2	93.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.7	298	100 mM bis-Tris buffer, 50% ammoniumsulfate, pH 6.7, VAPOR DIFFUSION, HANGING DROP, temperature 298K