3RI7

Toluene 4 monooxygenase HD Mutant G103L

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2008-08-31
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97942
Spacegroup name	C 2 2 21
Unit cell lengths	100.798, 116.170, 182.818
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.190 - 2.100
R-factor	0.1705
Rwork	0.168
R-free	0.21260
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.934
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.180
High resolution limit [Å]	2.100	4.520	2.100
Rmerge	0.077	0.028	0.630
Number of reflections	62395
<I/σ(I)>	10.6
Completeness [%]	99.7	99.8	97.4
Redundancy	7.3	7.3	5.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	298	Protein Solution (200 mM Ammonium acetate, 18% PEG 3350 .1 M Bis-Tris), pH 6.0, vapor diffusion, hanging drop, temperature 298K