1BE0

HALOALKANE DEHALOGENASE AT PH 5.0 CONTAINING ACETIC ACID

Experimental procedure

Source type	ROTATING ANODE
Source details	ELLIOTT GX-21
Temperature [K]	120
Detector technology	DIFFRACTOMETER
Collection date	1995-09-08
Detector	ENRAF-NONIUS FAST
Spacegroup name	P 21 21 2
Unit cell lengths	92.610, 72.510, 41.350
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.960
R-factor	0.169
Rwork	0.169
R-free	0.22000
Starting model (for MR)	1bee
RMSD bond length	0.007
RMSD bond angle	23.600 *
Data reduction software	MADNES
Data scaling software	BIOMOL
Phasing software	X-PLOR (3.843)
Refinement software	X-PLOR (3.843)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.000	2.000
High resolution limit [Å]	1.960	1.960
Rmerge	0.073 *	0.191 *
Total number of observations	56912 *
Number of reflections	18082
<I/σ(I)>	11
Completeness [%]	87.2	42.3 *
Redundancy	3.1	1.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	5.6		PROTEIN WAS CRYSTALLIZED FROM 50% AMMONIUM SULFATE, 100 MM MES, PH 5.6

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	50 (%)
4	1	reservoir	MES	100 (mM)