4H69

Crystal Structure of the Allene Oxide Cyclase 2 from Physcomitrella patens complexed with substrate analog

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	CCD
Collection date	2008-11-22
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	68.414, 115.570, 87.040
Unit cell angles	90.00, 92.29, 90.00

Refinement procedure

Resolution	19.759 - 2.000
R-factor	0.1958
Rwork	0.194
R-free	0.22680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AOC1 from Physcomytrella patens
RMSD bond length	0.005
RMSD bond angle	0.856
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.7.2_869)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.759	20.000	2.100
High resolution limit [Å]	2.000	10.000	2.000
Rmerge	0.100	0.024	0.541
Number of reflections	90899	660	12378
<I/σ(I)>	9.42	32.03	2.55
Completeness [%]	99.6	99.1	99.9
Redundancy	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	292	12 % to 14 % (w/v) PEG 4000, 0.25 M (NH4)2SO4, 10 % (w/v) isopropanol and 0.1 M HEPES-KOH, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 292K