2IVF

Ethylbenzene dehydrogenase from Aromatoleum aromaticum


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.4850.5

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 112.532α = 90
b = 67.324β = 111.3
c = 114.765γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCHMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X06SASLSX06SA

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
11.8850980.18.83.6127864-3
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)
11.881.9480.70.382.8

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 DIFFRACTIONSADTHROUGHOUT1.8846.42121438642398.10.150.1480.183RANDOM21.17
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]
-0.93-0.32-0.881.59
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.468
r_dihedral_angle_4_deg18.685
r_dihedral_angle_3_deg13.602
r_dihedral_angle_1_deg6.689
r_scangle_it2.867
r_scbond_it2.174
r_angle_refined_deg1.642
r_mcangle_it1.174
r_mcbond_it1.031
r_angle_other_deg0.998
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.468
r_dihedral_angle_4_deg18.685
r_dihedral_angle_3_deg13.602
r_dihedral_angle_1_deg6.689
r_scangle_it2.867
r_scbond_it2.174
r_angle_refined_deg1.642
r_mcangle_it1.174
r_mcbond_it1.031
r_angle_other_deg0.998
r_symmetry_vdw_other0.257
r_symmetry_hbond_refined0.242
r_nbd_other0.212
r_symmetry_vdw_refined0.211
r_nbd_refined0.207
r_nbtor_refined0.191
r_xyhbond_nbd_refined0.165
r_chiral_restr0.116
r_nbtor_other0.091
r_bond_refined_d0.016
r_gen_planes_refined0.007
r_bond_other_d0.002
r_gen_planes_other0.001
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_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 Atoms11571
Nucleic Acid Atoms
Solvent Atoms818
Heterogen Atoms250

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
MLPHAREphasing