5FXE

Crystal structure of eugenol oxidase in complex with coniferyl alcohol


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2VAOPDB ENTRY 2VAO

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1824% PEG6000, 0.1 M TRIS/HCL PH 8.0
Crystal Properties
Matthews coefficientSolvent content
2.1241.97

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 57.47α = 90
b = 97.17β = 90
c = 179.05γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCH2015-10-10MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID13ESRFID13

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
11.985.497.20.136.23.877427
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)
11.91.9497.60.691.73.3

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 2VAO1.989.5373546378396.720.163860.161460.21097RANDOM18.332
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]
0.440.49-0.92
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.473
r_dihedral_angle_4_deg20.551
r_dihedral_angle_3_deg13.684
r_dihedral_angle_1_deg6.536
r_scbond_it2.656
r_mcangle_it2.252
r_angle_refined_deg1.884
r_mcbond_it1.502
r_mcbond_other1.502
r_angle_other_deg1.08
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.473
r_dihedral_angle_4_deg20.551
r_dihedral_angle_3_deg13.684
r_dihedral_angle_1_deg6.536
r_scbond_it2.656
r_mcangle_it2.252
r_angle_refined_deg1.884
r_mcbond_it1.502
r_mcbond_other1.502
r_angle_other_deg1.08
r_chiral_restr0.112
r_bond_refined_d0.018
r_gen_planes_refined0.01
r_bond_other_d0.003
r_gen_planes_other0.002
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcangle_other
r_scbond_other
r_scangle_it
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 Atoms8245
Nucleic Acid Atoms
Solvent Atoms478
Heterogen Atoms168

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
Aimlessdata scaling
MOLREPphasing