3N1X

X-ray Crystal Structure of Toluene/o-Xylene Monooxygenase Hydroxylase T201C 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	183.294, 183.294, 68.128
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.020 - 2.400
R-factor	0.18658
Rwork	0.184
R-free	0.24250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2inc
RMSD bond length	0.031
RMSD bond angle	2.839
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.462
High resolution limit [Å]	2.400	2.400
Number of reflections	48523
Completeness [%]	99.2	96.16

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