1CIJ

HALOALKANE DEHALOGENASE SOAKED WITH HIGH CONCENTRATION OF BROMIDE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	ENRAF-NONIUS FR591
Temperature [K]	120
Detector technology	IMAGE PLATE
Collection date	1997-12-24
Detector	MAC Science DIP-2030
Spacegroup name	P 21 21 2
Unit cell lengths	93.407, 71.964, 40.968
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.300
Rwork	0.226
R-free	0.27200
Structure solution method	OTHER
Starting model (for MR)	1be0
RMSD bond length	0.009
RMSD bond angle	1.600
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	X-PLOR (3.843)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.340
High resolution limit [Å]	2.300	2.300
Rmerge	0.108 *	0.363 *
Total number of observations	34688 *
Number of reflections	12688
<I/σ(I)>	8	2.1
Completeness [%]	97.6	98.2
Redundancy	2.7	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	5.8		50 % AMMONIUM SULFATE 100 MM MES BUFFER, PH 5.9 , pH 5.8

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	5.5 (mg/ml)
2	1	drop	MES	100 (mM)
3	1	reservoir	ammonium sulfate	47-53 (%)
4	1	reservoir	MES	100 (mM)