1ZRN

INTERMEDIATE STRUCTURE OF L-2-HALOACID DEHALOGENASE WITH MONOCHLOROACETATE

Experimental procedure

Temperature [K]	293
Detector technology	IMAGE PLATE
Collection date	1996-11-26
Detector	RIGAKU RAXIS IIC
Spacegroup name	C 1 2 1
Unit cell lengths	92.080, 62.740, 50.480
Unit cell angles	90.00, 122.10, 90.00

Refinement procedure

Resolution	8.000 - 1.830
R-factor	0.199
Rwork	0.199
R-free	0.25800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jud
RMSD bond length	0.007
RMSD bond angle	22.800 *
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]	15.000	1.890
High resolution limit [Å]	1.830	1.830
Rmerge	0.058	0.237
Total number of observations	54764 *
Number of reflections	17918
<I/σ(I)>	11.47
Completeness [%]	95.0	90.2
Redundancy	3.05	1.56

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))