1EOC

CRYSTAL STRUCTURE OF ACINETOBACTER SP. ADP1 PROTOCATECHUATE 3,4-DIOXYGENASE IN COMPLEX WITH 4-NITROCATECHOL

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	298
Detector technology	AREA DETECTOR
Collection date	1999-01-01
Detector	SIEMENS HI-STAR
Spacegroup name	I 2 3
Unit cell lengths	144.300, 144.300, 144.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.250
R-factor	0.171
Rwork	0.171
R-free	0.20900
RMSD bond length	0.006
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]	20.000	2.300
High resolution limit [Å]	2.250	2.250
Rmerge	0.089 *	0.321 *
Number of reflections	23742
<I/σ(I)>	6.5
Completeness [%]	98.2	91.1 *
Redundancy	100	1.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	18 *	100mM Tris-HCl pH 7.0, 2.0 M ammonium sulfate, VAPOR DIFFUSION, HANGING DROP, temperature 298K Crystal was soaked in 30mM 4-nitrocatechol at pH 8.5

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	10 (mg/ml)
2	1	reservoir	ammonium sulfate	1.8 (M)
3	1	reservoir	Tris-HCl	50 (mM)