1D07

Hydrolytic haloalkane dehalogenase linb from sphingomonas paucimobilis UT26 with 1,3-propanediol, a product of debromidation of dibrompropane, at 2.0A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX II BEAMLINE I711
Synchrotron site	MAX II
Beamline	I711
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1998-12-04
Detector	MARRESEARCH
Spacegroup name	P 21 21 2
Unit cell lengths	50.227, 71.721, 73.319
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.000
R-factor	0.169 *
R-free	0.25800 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1cv2
RMSD bond length	0.007 *
RMSD bond angle	1.800 *
Data scaling software	XDS
Phasing software	AMoRE
Refinement software	SHELXL

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.130
High resolution limit [Å]	2.000	2.000
Rmerge	0.113	0.289 *
Number of reflections	16801
<I/σ(I)>	12.37	4.55
Completeness [%]	86.6	99.8
Redundancy	7.67	7.64

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.9	278	used microseeding *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG6000	18-20 (%(w/v))
2	1	reservoir	calcium acetate	0.2 (M)
3	1	reservoir	Tris-HCl	0.1 (M)