4II4

The Phenylacetyl-CoA monooxygenase - mutant PaaA E49Q K68Q - PaaC wild type subcomplex with benzoyl-CoA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	77.2
Detector technology	CCD
Collection date	2010-12-10
Detector	RAYONIX MX-300
Wavelength(s)	0.97949
Spacegroup name	P 41 21 2
Unit cell lengths	77.595, 77.595, 304.692
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.638 - 2.799
R-factor	0.2213
Rwork	0.218
R-free	0.27550
Structure solution method	isomorphous replacement with 3PW1
Starting model (for MR)	3pw1
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.850
High resolution limit [Å]	2.800	7.590	2.800
Rmerge	0.127	0.043
Number of reflections	24054
<I/σ(I)>	5.6
Completeness [%]	99.8	96.9	100
Redundancy	14	10.8	14.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	25% ethylene glycol, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K