3NL1

Crystal Structure of Salicylate 1,2-dioxygenase from Pseudoaminobacter salicylatoxidans Adducts with gentisate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X13
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X13
Temperature [K]	100
Detector technology	CCD
Collection date	2008-12-16
Detector	MAR CCD 165 mm
Wavelength(s)	0.8123
Spacegroup name	I 2 2 2
Unit cell lengths	76.580, 86.970, 166.780
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.155
R-factor	0.1639
Rwork	0.161
R-free	0.21200
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.015
RMSD bond angle	1.497
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.19)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	83.390	19.980	2.270
High resolution limit [Å]	2.155	6.810	2.155
Rmerge	0.058	0.028	0.307
Total number of observations		3508	15658
Number of reflections	29532
<I/σ(I)>	16.6	6.6	2.5
Completeness [%]	97.2	91.5	94.4
Redundancy	4.2	3.7	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8	277	8% PEG10000, pH 8.0, vapor diffusion, temperature 277K