5TDV

Intermediate O2 diiron complex in the Q228A variant of Toluene 4-moonoxygenase (T4moHD)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2009-02-06
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.987
Spacegroup name	P 21 21 21
Unit cell lengths	100.293, 115.757, 181.654
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.276 - 2.001
R-factor	0.155
Rwork	0.153
R-free	0.19500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3dhh
RMSD bond length	0.007
RMSD bond angle	0.850
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX ((1.11rc1_2513))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.280	2.030
High resolution limit [Å]	2.001	2.001
Rmerge	0.081
Number of reflections	140977
<I/σ(I)>	17.32	1.67
Completeness [%]	98.7	92
Redundancy	6.6	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293	100 mM Bis-Tris pH 6.0, 20% PEG 3350, 200 mM Ammonium Chloride