4WQM

Structure of the toluene 4-monooxygenase NADH oxidoreductase T4moF, K270S K271S variant

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	IMAGE PLATE
Collection date	2012-03-08
Detector	MAR scanner 300 mm plate
Wavelength(s)	0.97857
Spacegroup name	C 1 2 1
Unit cell lengths	84.334, 69.074, 68.224
Unit cell angles	90.00, 116.53, 90.00

Refinement procedure

Resolution	27.125 - 1.620
R-factor	0.1469
Rwork	0.145
R-free	0.18870
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.154
Data reduction software	HKL-2000
Refinement software	PHENIX (1.9-1675)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.650
High resolution limit [Å]	1.620	4.400	1.620
Rmerge	0.066	0.043	0.317
Total number of observations	168856
Number of reflections	43392
<I/σ(I)>	11.2
Completeness [%]	96.7	97.5	91.3
Redundancy	3.9	3.7	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	16% PEG 3350, 100 mM Bis-Tris, 200 mM Ammonium Acetate, 50 mM Guanidine-HCl, 5 mM NiCl2