3N1Z

X-ray Crystal Structure of Toluene/o-Xylene Monooxygenase Hydroxylase T201S Mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2008-02-11
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.979
Spacegroup name	P 31 2 1
Unit cell lengths	182.826, 182.826, 68.862
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 2.900
R-factor	0.184
Rwork	0.184
R-free	0.22500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2inc
RMSD bond length	0.008
RMSD bond angle	1.540
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	EPMR
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.000
High resolution limit [Å]	2.900	2.900
Number of reflections	29616
Completeness [%]	100.0	99.9

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, VAPOR DIFFUSION, HANGING DROP, temperature 293K