3PVR

The Phenylacetyl-CoA monooxygenase PaaAC 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	2009-11-25
Detector	RAYONIX MX-300
Spacegroup name	P 41 21 2
Unit cell lengths	77.631, 77.631, 300.688
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.586 - 2.100
R-factor	0.1897
Rwork	0.188
R-free	0.22480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1otk
RMSD bond length	0.010
RMSD bond angle	1.118
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.586	50.000	2.130
High resolution limit [Å]	2.100	4.440	2.060
Rmerge	0.078	0.038	0.433
Number of reflections	54874
<I/σ(I)>	8.6
Completeness [%]	99.5	99.5	96.6
Redundancy	5.8	6.7	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	100 mM PIPES, 5% PEG550 MME, 5% isopropanol, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K