1ZRM

CRYSTAL STRUCTURE OF THE REACTION INTERMEDIATE OF L-2-HALOACID DEHALOGENASE WITH 2-CHLORO-N-BUTYRATE

Experimental procedure

Temperature [K]	293
Detector technology	IMAGE PLATE
Collection date	1997-06-26
Detector	RIGAKU RAXIS IIC
Spacegroup name	C 1 2 1
Unit cell lengths	90.990, 62.940, 50.950
Unit cell angles	90.00, 122.70, 90.00

Refinement procedure

Resolution	8.000 - 2.000
R-factor	0.204
Rwork	0.204
R-free	0.28700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jud
RMSD bond length	0.006
RMSD bond angle	22.600 *
Data reduction software	R-AXIS (IIC)
Data scaling software	R-AXIS (IIC)
Phasing software	X-PLOR (3.1)
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.620	2.000
High resolution limit [Å]	1.780	1.780
Rmerge	0.083	0.334
Total number of observations	37221 *
Number of reflections	14454
Completeness [%]	87.1	74.9
Redundancy	2.58	2.78

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	5.5	4 *	pH 5.5

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	enzyme	15 (mg/ml)
2	1	reservoir	potassium dehydrogenphosphate	50 (mM)
3	1	reservoir	PEG8000	15 (%(w/v))
4	1	reservoir	n-propanol	1 (%(v/v))