4FAH

Crystal Structure of the Salicylate 1,2-dioxygenase from Pseudoaminobacter salicylatoxidans A85H mutant

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	2009-06-16
Detector	MAR CCD 165 mm
Wavelength(s)	0.8123
Spacegroup name	I 2 2 2
Unit cell lengths	72.185, 90.010, 169.058
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.500
R-factor	0.1609
Rwork	0.157
R-free	0.24080
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.018
RMSD bond angle	1.775
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]	84.529	56.344	2.640
High resolution limit [Å]	2.500	7.910	2.500
Rmerge	0.131	0.060	0.518
Total number of observations		2226	10107
Number of reflections	18577
<I/σ(I)>	9.9	9.9	1.5
Completeness [%]	96.3	93.8	97.1
Redundancy	3.7	3.5	3.8

Crystallization Conditions

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