2RCL

Crystal Structure of Arabidopsis thaliana Allene Oxide Synthase (AOS, cytochrome P450 74A, CYP74A) Complexed with 12R,13S-Vernolic Acid at 2.4 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-1
Synchrotron site	SSRL
Beamline	BL9-1
Temperature [K]	100
Detector technology	CCD
Collection date	2007-05-05
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	63.382, 105.291, 162.389
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	88.390 - 2.410
R-factor	0.16915
Rwork	0.167
R-free	0.20866
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	2PHQ
RMSD bond length	0.012
RMSD bond angle	1.396
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	REFMAC
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	2.500
High resolution limit [Å]	2.400	2.400
Number of reflections	42556
Completeness [%]	99.8	98.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	PEG4000, Glycerol, Tris-HCL, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K