1DLM

STRUCTURE OF CATECHOL 1,2-DIOXYGENASE FROM ACINETOBACTER CALCOACETICUS NATIVE DATA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	298
Detector technology	AREA DETECTOR
Collection date	1998-11-27
Detector	SIEMENS HI-STAR
Spacegroup name	P 1 21 1
Unit cell lengths	52.600, 87.600, 84.200
Unit cell angles	90.00, 96.30, 90.00

Refinement procedure

Resolution	20.000 - 2.000
R-factor	0.196
Rwork	0.196
R-free	0.24300
RMSD bond length	0.007
RMSD bond angle	1.500
Data reduction software	X-GEN
Data scaling software	X-GEN
Phasing software	MLPHARE
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	1.940
High resolution limit [Å]	2.000 *	1.850
Rmerge	0.042	0.203 *
Total number of observations	167535 *
Number of reflections	53372 *
<I/σ(I)>	21.4
Completeness [%]	89.4 *	76.2 *
Redundancy	3.3	1.35

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	4 *	10-15% Peg5000, 100mM Tris-HCl pH 7.5, 0.2M Mg Acetate, VAPOR DIFFUSION, HANGING DROP, temperature 277K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	60 (mg/ml)
2	1	reservoir	PEG5000	15 (%)
3	1	reservoir	magnesium acetate	200 (mM)
4	1	reservoir	Tris-HCl	100 (mM)