2IND

Mn(II) Reconstituted Toluene/o-xylene Monooxygenase Hydroxylase X-ray Crystal Structure

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2004-07-02
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.979
Spacegroup name	P 31 2 1
Unit cell lengths	182.521, 182.521, 67.792
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 2.200
R-factor	0.217
Rwork	0.217
R-free	0.24600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB code 1T0Q
RMSD bond length	0.007
RMSD bond angle	1.256
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.280
High resolution limit [Å]	2.200	2.200
Rmerge		0.431
Number of reflections	64565
<I/σ(I)>	17.5	4.5
Completeness [%]	98.0	91.9
Redundancy	6	4.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	100 mM HEPES pH 7.5, 2.1-2.5 M ammonium sulfate, 2-4% PEG 400, 10-20 mM manganese chloride, VAPOR DIFFUSION, HANGING DROP, temperature 293K