3NW4

Crystal Structure of Salicylate 1,2-dioxygenase G106A mutant from Pseudoaminobacter salicylatoxidans in complex 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	76.500, 86.890, 166.830
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.000
R-factor	0.1606
Rwork	0.158
R-free	0.20210
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	2phd
RMSD bond length	0.017
RMSD bond angle	1.563
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]	83.415	19.600	2.110
High resolution limit [Å]	2.000	6.320	2.000
Rmerge	0.065	0.025	0.414
Total number of observations		4821	18737
Number of reflections	37295
<I/σ(I)>	15	12.7	1.8
Completeness [%]	98.7	93.3	98
Redundancy	4.2	4	3.5

Crystallization Conditions

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