5M22

Crystal structure of hydroquinone 1,2-dioxygenase from Sphingomonas sp. TTNP3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	CCD
Collection date	2016-05-12
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.8729
Spacegroup name	P 1 21 1
Unit cell lengths	89.329, 126.090, 92.967
Unit cell angles	90.00, 105.02, 90.00

Refinement procedure

Resolution	30.000 - 2.400
R-factor	0.1818
Rwork	0.178
R-free	0.25390
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5m21
RMSD bond length	0.012
RMSD bond angle	1.545
Data reduction software	XSCALE
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.508	47.508	2.530
High resolution limit [Å]	2.390	7.090	2.390
Rmerge	0.107	0.033	0.526
Number of reflections	76541
<I/σ(I)>	6.83	19.03	1.62
Completeness [%]	97.0	93.9	95.5
Redundancy	1.97
CC(1/2)	0.987	0.996	0.660

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	296	14% PEG 3350, 0.35 M MgCl2 and 0.1 M Mes