4FBF

Crystal Structure of the Salicylate 1,2-dioxygenase from Pseudoaminobacter salicylatoxidans W104Y mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	OXFORD DIFFRACTION ENHANCE ULTRA
Temperature [K]	100
Detector technology	CCD
Collection date	2009-04-22
Detector	OXFORD ONYX CCD
Wavelength(s)	1.542
Spacegroup name	I 2 2 2
Unit cell lengths	74.570, 87.970, 167.274
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.700
R-factor	0.2039
Rwork	0.200
R-free	0.27200
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.016
RMSD bond angle	1.768
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]	83.637	29.235	2.850
High resolution limit [Å]	2.700	8.540	2.700
Rmerge	0.134	0.036	0.422
Total number of observations		2317	11451
Number of reflections	15486
<I/σ(I)>	15.9	17.8	1.8
Completeness [%]	99.9	97	100
Redundancy	5	4.3	5.2

Crystallization Conditions

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