3DSK

Crystal Structure of Arabidopsis thaliana Allene Oxide Synthase variant (F137L) (At-AOS(F137L), Cytochrome P450 74A, CYP74A) Complexed with 12R,13S-Vernolic Acid at 1.55 A Resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2007-08-04
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.9998
Spacegroup name	P 21 21 21
Unit cell lengths	63.612, 105.463, 162.632
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	88.390 - 1.550
R-factor	0.18347
Rwork	0.182
R-free	0.20633
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3cli
RMSD bond length	0.010
RMSD bond angle	1.292
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	1.580
High resolution limit [Å]	1.550	1.550
Number of reflections	155392
Completeness [%]	98.9	97.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	PEG4000, Glycerol, Tris-HCl, pH7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K