3EF6

Crystal structure of Toluene 2,3-Dioxygenase Reductase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X6A
Synchrotron site	NSLS
Beamline	X6A
Temperature [K]	100
Detector technology	CCD
Collection date	2004-02-21
Detector	ADSC QUANTUM 210
Wavelength(s)	1.0332
Spacegroup name	P 41 21 2
Unit cell lengths	77.128, 77.128, 156.372
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.800
R-factor	0.205
Rwork	0.203
R-free	0.24300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	: 1D7Y including all side chains
RMSD bond length	0.012
RMSD bond angle	1.521
Data reduction software	d*TREK
Data scaling software	d*TREK (9.1L)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.860	1.860
High resolution limit [Å]	1.800	1.800
Rmerge	0.076	0.386
Total number of observations		29700
Number of reflections	44352
<I/σ(I)>		4
Completeness [%]	99.0	96.4
Redundancy	9.24	7.04

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.7	286	0.1 M Tris pH 8.5, 1.5 M (NH)4SO 2 and 12% (v/v) glycerol, pH 7.7, VAPOR DIFFUSION, HANGING DROP, temperature 286K