2DIO

Crystal Structure of the Allene Oxide Cyclase 2 with bound inhibitor vernolic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	CU K-ALPHA
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2004-12-08
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	64.500, 99.800, 105.900
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.000 - 1.700
R-factor	0.199
Rwork	0.197
R-free	0.23200
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	2brj
RMSD bond length	0.021
RMSD bond angle	1.784
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.000	1.800
High resolution limit [Å]	1.700	1.700
Number of reflections	70876	10519
<I/σ(I)>	15.2	4.2
Completeness [%]	93.5	89.8
Redundancy	4.2	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.2	291	10% PEG3350, 200mM NaCl, 100mM phosphate citrate, pH 4.2, vapor diffusion, hanging drop, temperature 291K
1	VAPOR DIFFUSION, HANGING DROP	4.2	291	10% PEG3350, 200mM NaCl, 100mM phosphate citrate, pH 4.2, vapor diffusion, hanging drop, temperature 291K