3Q3M

Toluene 4 monooxygenase HD Complex with Inhibitor 4-Bromobenzoate

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	2010-06-07
Detector	MARMOSAIC 300 mm CCD
Spacegroup name	P 21 21 21
Unit cell lengths	100.044, 115.718, 181.282
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.087 - 1.748
R-factor	0.1447
Rwork	0.143
R-free	0.17830
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.231
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	PHENIX (1.6.4_486)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	99.000	99.000	1.780
High resolution limit [Å]	1.748	4.750	1.750
Rmerge	0.101	0.044	0.556
Number of reflections	207654
<I/σ(I)>	7.8
Completeness [%]	98.0	99.8	87.6
Redundancy	6.4	6.8	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	298	200 mM ammonium chloride, 50 mM bromobenzoate, 21% PEG3350, 100 mM Bis-Tris, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K