1G42

STRUCTURE OF 1,3,4,6-TETRACHLORO-1,4-CYCLOHEXADIENE HYDROLASE (LINB) FROM SPHINGOMONAS PAUCIMOBILIS COMPLEXED WITH 1,2-DICHLOROPROPANE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2000-05-13
Detector	MARRESEARCH
Wavelength(s)	1.54
Spacegroup name	P 21 21 2
Unit cell lengths	50.800, 72.000, 73.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	18.780 - 1.800
R-factor	0.167
Rwork	0.167
R-free	0.19300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1cv2
RMSD bond length	0.005
RMSD bond angle	1.300
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.860
High resolution limit [Å]	1.800	1.800
Rmerge	0.054	0.241
Total number of observations	55091 *
Number of reflections	24918 *
<I/σ(I)>	12.75	2.97
Completeness [%]	97.0	95.7
Redundancy	2.21	2.06

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.9	278	0.1 M Tris-HCl pH 8.9, 18-20%(w/v) PEG 6000, 0.2 M calcium acetate, VAPOR DIFFUSION, HANGING DROP, temperature 278K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG6000	18 (%)
2	1	reservoir	calcium acetate	0.2 (M)
3	1	reservoir	Tris	0.1 (M)