3O6R

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 5.2R
Synchrotron site	ELETTRA
Beamline	5.2R
Temperature [K]	100
Detector technology	CCD
Collection date	2009-10-13
Detector	MAR CCD 165 mm
Wavelength(s)	1.000
Spacegroup name	P 63 2 2
Unit cell lengths	89.650, 89.650, 312.310
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	10.000 - 2.600
R-factor	0.2271
Rwork	0.225
R-free	0.31620
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.018
RMSD bond angle	1.939
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	32.970	32.970	2.670
High resolution limit [Å]	2.600	11.630	2.600
Rmerge	0.103	0.073	0.150
Number of reflections	19844	269	1288
<I/σ(I)>	9.08	9.7	6.8
Completeness [%]	82.8	75.4	74.8
Redundancy	3.18

Crystallization Conditions

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