5M4O

Crystal structure of hydroquinone 1,2-dioxygenase from Sphingomonas sp. TTNP3 in complex with 4-nitrophenol

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	88.992, 125.982, 92.331
Unit cell angles	90.00, 105.14, 90.00

Refinement procedure

Resolution	29.697 - 2.100
R-factor	0.191
Rwork	0.188
R-free	0.24860
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	1.180
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]	29.700	29.697	2.230
High resolution limit [Å]	2.100	6.180	2.100
Rmerge	0.161	0.065	0.883
Number of reflections	112445
<I/σ(I)>	6.54	18.81	1.56
Completeness [%]	98.3	98	94.7
Redundancy	4.04
CC(1/2)	0.990	0.993	0.636

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