3DSJ

Crystal Structure of Arabidopsis thaliana Allene Oxide Synthase Variant (F137L) (At-AOS(F137L), cytochrome P450 74A, CYP74A) Complexed with 13(S)-HOD at 1.60 A Resolution


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7.5293PEG4000, Glycerol, Tris-HCL, pH7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.4349.3

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 63.441α = 90
b = 105.021β = 90
c = 162.335γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 325 mm CCD2007-08-04MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL9-20.9998SSRLBL9-2

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
11.610099.7143685143685
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.61.6494.9

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONFOURIER SYNTHESISTHROUGHOUTPDB ENTRY 3CLI1.688.04136348136348720799.540.170460.170460.16940.19043RANDOM20.037
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]
0.56-0.26-0.29
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.075
r_dihedral_angle_4_deg17.201
r_dihedral_angle_3_deg12.571
r_dihedral_angle_1_deg5.721
r_scangle_it3.146
r_scbond_it1.985
r_symmetry_vdw_refined1.31
r_angle_refined_deg1.286
r_mcangle_it1.175
r_mcbond_it0.761
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.075
r_dihedral_angle_4_deg17.201
r_dihedral_angle_3_deg12.571
r_dihedral_angle_1_deg5.721
r_scangle_it3.146
r_scbond_it1.985
r_symmetry_vdw_refined1.31
r_angle_refined_deg1.286
r_mcangle_it1.175
r_mcbond_it0.761
r_nbtor_refined0.31
r_nbd_refined0.205
r_xyhbond_nbd_refined0.12
r_symmetry_hbond_refined0.099
r_chiral_restr0.084
r_bond_refined_d0.011
r_gen_planes_refined0.006
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms7412
Nucleic Acid Atoms
Solvent Atoms816
Heterogen Atoms145

Software

Software
Software NamePurpose
REFMACrefinement
Blu-Icedata collection
HKL-2000data reduction
HKL-2000data scaling
REFMACphasing