3NST

Crystal Structure of Salicylate 1,2-dioxygenase G106A mutant from Pseudoaminobacter salicylatoxidans

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	2009-01-01
Detector	MAR CCD 165 mm
Wavelength(s)	0.8123
Spacegroup name	I 2 2 2
Unit cell lengths	73.715, 87.046, 167.920
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	83.920 - 2.400
R-factor	0.155
Rwork	0.152
R-free	0.21920
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	2phd
RMSD bond length	0.022
RMSD bond angle	1.928
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]	83.960	47.088	2.530
High resolution limit [Å]	2.400	7.590	2.400
Rmerge	0.107	0.056	0.505
Total number of observations		2759	13024
Number of reflections	21100
<I/σ(I)>	12.4	9.7	1.5
Completeness [%]	98.4	95.5	99.3
Redundancy	4.2	3.9	4.2

Crystallization Conditions

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