3EN1

Crystal structure of Toluene 2,3-Dioxygenase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2004-09-26
Detector	ADSC QUANTUM 210
Wavelength(s)	0.933000
Spacegroup name	P 43 3 2
Unit cell lengths	234.531, 234.531, 234.531
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 3.200
R-factor	0.186
Rwork	0.185
R-free	0.20800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.551
Data reduction software	MOSFLM
Data scaling software	SCALA (3.1.20)
Phasing software	AMoRE
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	165.839	29.780	3.370
High resolution limit [Å]	3.200	10.120	3.200
Rmerge	0.116	0.059	0.381
Total number of observations		25912	130234
Number of reflections	36887
<I/σ(I)>	6.003	9.8	2
Completeness [%]	99.9	96.2	100
Redundancy	24	20.2	24.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.1	296	40% (w/v) polyethylene glycol 600, 0.1 M sodium citrate pH 6.1, 20 50 mM Fe(NH4)2(SO4)2, 50 mM Toluene, VAPOR DIFFUSION, SITTING DROP, temperature 296K