4EMI

Toluene dioxygenase reductase in reduced state in complex with NAD+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	CCD
Collection date	2011-01-11
Detector	RAYONIX MX-225
Wavelength(s)	0.91841
Spacegroup name	P 41 21 2
Unit cell lengths	78.434, 78.434, 158.668
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.250 - 1.806
R-factor	0.1851
Rwork	0.184
R-free	0.21480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ef6
RMSD bond length	0.011
RMSD bond angle	1.779
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.6.2_432))

Data quality characteristics

	Overall
Low resolution limit [Å]	35.000
High resolution limit [Å]	1.800
Number of reflections	41735
Completeness [%]	90.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	292	2.2 M sodium malonate , pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 292K