3PW1

The Phenylacetyl-CoA monooxygenase PaaAC subcomplex with phenylacetyl-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	77.617, 77.617, 300.364
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.553 - 2.250
R-factor	0.188
Rwork	0.186
R-free	0.23330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1otk
RMSD bond length	0.011
RMSD bond angle	1.196
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]	37.553	50.000	2.330
High resolution limit [Å]	2.250	4.850	2.250
Rmerge	0.098	0.041	0.459
Number of reflections	44432
<I/σ(I)>	6.5
Completeness [%]	99.1	99.5	94.4
Redundancy	6.7	6.7	5.9

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