4IIT

The Phenylacetyl-CoA monooxygenase PaaABC 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	2011-01-21
Detector	RAYONIX MX-300
Wavelength(s)	0.97949
Spacegroup name	P 63 2 2
Unit cell lengths	208.941, 208.941, 86.081
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.397 - 4.300
R-factor	0.2913
Rwork	0.288
R-free	0.36270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3pw1 chains A and C 3egr chain A
RMSD bond length	0.012
RMSD bond angle	1.243
Data reduction software	DENZO
Data scaling software	XDS
Phasing software	PHASER (2.1.4)
Refinement software	PHENIX (1.8_1069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	4.370
High resolution limit [Å]	4.300	11.630	4.300
Rmerge	0.111	0.048
Number of reflections	7908
<I/σ(I)>	7.9
Completeness [%]	100.0	100	99.7
Redundancy	17.8	17.9	9.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	100 mM MES pH 6.5, 12% 1-propanol, 10% PEG 5000MME, vapor diffusion, sitting drop, temperature 293K