1DLQ

STRUCTURE OF CATECHOL 1,2-DIOXYGENASE FROM ACINETOBACTER SP. ADP1 INHIBITED BY BOUND MERCURY

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	298
Detector technology	AREA DETECTOR
Collection date	1998-09-22
Detector	SIEMENS HI-STAR
Spacegroup name	P 1 21 1
Unit cell lengths	52.700, 87.600, 84.000
Unit cell angles	90.00, 96.50, 90.00

Refinement procedure

Resolution	20.000 - 2.300
R-factor	0.182 *
Rwork	0.188
R-free	0.22400
RMSD bond length	0.007
RMSD bond angle	1.500
Data scaling software	X-GEN
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	2.410
High resolution limit [Å]	2.300	2.310
Rmerge	0.038 *	0.118
Total number of observations	76231 *
Number of reflections	33625 *
<I/σ(I)>	31
Completeness [%]	90.7	45.9 *
Redundancy	2.5	1.48

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, .2M MgAcetate , 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)