3NJZ

Crystal Structure of Salicylate 1,2-dioxygenase from Pseudoaminobacter salicylatoxidans Adducts with salicylate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 5.2R
Synchrotron site	ELETTRA
Beamline	5.2R
Temperature [K]	100
Detector technology	CCD
Collection date	2008-11-04
Detector	MAR CCD 165 mm
Wavelength(s)	1.000
Spacegroup name	I 2 2 2
Unit cell lengths	76.652, 86.961, 166.465
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.100
R-factor	0.1933
Rwork	0.191
R-free	0.23090
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.014
RMSD bond angle	1.480
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]	83.333	47.298	2.210
High resolution limit [Å]	2.100	6.640	2.100
Rmerge	0.122	0.036	0.423
Total number of observations		4592	20292
Number of reflections	32880
<I/σ(I)>	11.8	15.7	1.7
Completeness [%]	99.9	98.9	99.9
Redundancy	4.3	4.1	4.3

Crystallization Conditions

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