1PWX

Crystal structure of the haloalcohol dehalogenase HheC complexed with bromide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 5.2R
Synchrotron site	ELETTRA
Beamline	5.2R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1999-12-13
Detector	MARRESEARCH
Wavelength(s)	0.93
Spacegroup name	P 43
Unit cell lengths	103.213, 103.213, 117.413
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.000 * - 1.820 *
Rwork	0.226
R-free	0.30900 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Initial model from a low resolution MAD dataset which has not been refined
RMSD bond length	0.008
RMSD bond angle	1.510 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNX (ACCELRYS INC. / CNS 1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.000	1.860
High resolution limit [Å]	1.800	1.800
Rmerge	0.066 *	0.170 *
Total number of observations	1561167 *
Number of reflections	63725 *
<I/σ(I)>	23.4	3.2
Completeness [%]	95.2	46.4 *
Redundancy	2.5	1.05

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)