2BRJ

X-ray structure of the Allene Oxide Cyclase from Arabidopsis thaliana


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP4.210% PEG 3350, 200MM NACL, 100MM PHOSPHATE-CITRATE BUFFER, PH 4.2 HANGING DROP SETUP
Crystal Properties
Matthews coefficientSolvent content
2.5551.37

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 64.48α = 90
b = 99.95β = 90
c = 106.15γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCHMIRRORS2004-09-29MMAD
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID23-1ESRFID23-1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Net I Over Average Sigma (I)RedundancyNumber Reflections (All)Number Reflections (Observed)Observed Criterion Sigma (F)Observed Criterion Sigma (I)B (Isotropic) From Wilson Plot
11.53795.90.0719.37.8203601
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.51.694.20.395.37.8

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMADTHROUGHOUT1.572.74100221522195.60.1740.1730.191RANDOM13.47
Temperature Factor Modeling
Anisotropic B[1][1]Anisotropic B[1][2]Anisotropic B[1][3]Anisotropic B[2][2]Anisotropic B[2][3]Anisotropic B[3][3]
-0.3-0.090.4
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg30.31
r_dihedral_angle_3_deg12.209
r_dihedral_angle_4_deg9.383
r_dihedral_angle_1_deg6.232
r_scangle_it2.615
r_scbond_it1.775
r_angle_refined_deg1.224
r_mcangle_it1.116
r_mcbond_it0.81
r_nbtor_refined0.311
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg30.31
r_dihedral_angle_3_deg12.209
r_dihedral_angle_4_deg9.383
r_dihedral_angle_1_deg6.232
r_scangle_it2.615
r_scbond_it1.775
r_angle_refined_deg1.224
r_mcangle_it1.116
r_mcbond_it0.81
r_nbtor_refined0.311
r_nbd_refined0.206
r_symmetry_vdw_refined0.119
r_xyhbond_nbd_refined0.117
r_chiral_restr0.082
r_symmetry_hbond_refined0.077
r_bond_refined_d0.008
r_gen_planes_refined0.005
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4092
Nucleic Acid Atoms
Solvent Atoms556
Heterogen Atoms18

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
HKL2Mapphasing
SHELXDphasing
SHELXEphasing