3NVC

Crystal Structure of Salicylate 1,2-dioxygenase G106A mutant from Pseudoaminobacter salicylatoxidans in complex with salicylate

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	2008-01-01
Detector	MAR CCD 165 mm
Wavelength(s)	0.8123
Spacegroup name	I 2 2 2
Unit cell lengths	74.273, 86.977, 167.626
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.450
R-factor	0.1972
Rwork	0.193
R-free	0.27240
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	2phd
RMSD bond length	0.018
RMSD bond angle	1.877
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]	83.918	19.646	2.580
High resolution limit [Å]	2.450	7.750	2.450
Rmerge	0.079	0.046	0.477
Total number of observations		1885	8501
Number of reflections	20120
<I/σ(I)>	11.7	5.4	1.6
Completeness [%]	99.1	91	99.5
Redundancy	3.4	3	2.9

Crystallization Conditions

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