5M21

Crystal structure of hydroquinone 1,2-dioxygenase from Sphingomonas sp. TTNP3 with 4-hydroxybenzoate bound

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	88.782, 124.869, 92.371
Unit cell angles	90.00, 105.15, 90.00

Refinement procedure

Resolution	29.800 - 1.990
R-factor	0.1824
Rwork	0.179
R-free	0.24190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4zxa
RMSD bond length	0.015
RMSD bond angle	1.785
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.856	29.856	2.110
High resolution limit [Å]	1.990	5.860	1.990
Rmerge	0.117	0.059	0.583
Number of reflections	130301
<I/σ(I)>	8.86	22.96	2.45
Completeness [%]	97.7	98.8	88.9
Redundancy	4.32
CC(1/2)	0.994	0.995	0.846

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