5M26

Crystal structure of hydroquinone 1,2-dioxygenase from Sphingomonas sp. TTNP3 in complex with methylhydroquinone

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	PIXEL
Collection date	2016-04-24
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	88.406, 125.231, 91.352
Unit cell angles	90.00, 102.55, 90.00

Refinement procedure

Resolution	30.000 - 1.900
R-factor	0.1628
Rwork	0.160
R-free	0.20740
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5m21
RMSD bond length	0.010
RMSD bond angle	1.414
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.694	46.694	2.010
High resolution limit [Å]	1.900	5.650	1.900
Rmerge	0.123	0.052	0.604
Number of reflections	149371
<I/σ(I)>	10.43	28.45	2.72
Completeness [%]	97.5	99	94.8
Redundancy	4.84
CC(1/2)	0.994	0.997	0.797

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