1PWZ

Crystal structure of the haloalcohol dehalogenase HheC complexed with (R)-styrene oxide and chloride

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	100
Detector technology	CCD
Collection date	2000-06-26
Detector	ADSC QUANTUM 4
Wavelength(s)	1.01
Spacegroup name	P 43 21 2
Unit cell lengths	103.904, 103.904, 119.422
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 * - 2.600 *
R-factor	0.224
Rwork	0.224
R-free	0.29600 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1pwx
RMSD bond length	0.007
RMSD bond angle	1.420 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000 *	2.580
High resolution limit [Å]	2.600 *	2.600 *
Rmerge	0.096 *	0.410 *
Total number of observations	197117 *
Number of reflections	20596 *
<I/σ(I)>	10.8	2.9
Completeness [%]	96.3 *	91.7
Redundancy	10.2	8.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.9	293	ammonium sulfate, bis-tris buffer, pH 6.9, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	7.5 (mg/ml)
2	1	reservoir		50 (mM)