3O6J

Crystal Structure of 4-Chlorocatechol Dioxygenase from Rhodococcus opacus 1CP in complex with hydroxyquinol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	CCD
Collection date	2008-07-02
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.992
Spacegroup name	P 63 2 2
Unit cell lengths	90.180, 90.180, 305.920
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 2.900
R-factor	0.21923
Rwork	0.215
R-free	0.29329
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.018
RMSD bond angle	1.931
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.000	34.770	2.980
High resolution limit [Å]	2.900	12.980	2.900
Rmerge	0.081	0.036	0.516
Number of reflections	17100
<I/σ(I)>	17.44	29.5	3.9
Completeness [%]	98.8	85.8	94.1
Redundancy	7.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	9	296	ammonium sulphate, NaCl, TRIS, pH 9.0, vapor diffusion, temperature 296K