6EBG

Ohr (Organic Hydroperoxide Resistance protein) mutant - C60S interacting with dihydrolipoamide


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP291.15Purified Ohr_C60S protein 10mg/ml in 5mM Tris-Hcl pH 7.4 Crystallisation conditions: Magnesium Clhoride 200mM, BIS-TRIS 100mM pH 5.5, PEG 3,350 25%w/v crystal was soaked overnight in Lipoamide 5mM, solved in 5% ethanol and Crystallisation condition
Crystal Properties
Matthews coefficientSolvent content
3.0359.45

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 88.646α = 90
b = 88.646β = 90
c = 180.107γ = 120
Symmetry
Space GroupP 61

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray80PIXELDECTRIS PILATUS 6M2016-04-19MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL12-20.97946SSRLBL12-2

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)Rrim I (All)Rpim I (All)CC (Half)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
12.1539.892.50.2270.070.99914.119.840280
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Rrim I (All)Rpim I (All)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.152.2299.95.7891.9130.46317.9

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 REPLACEMENTTHROUGHOUT6EB42.1539.838284193492.550.202270.20050.23595RANDOM55.961
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]
0.750.380.75-2.45
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.246
r_dihedral_angle_4_deg22.338
r_dihedral_angle_3_deg16.567
r_dihedral_angle_1_deg7.509
r_long_range_B_refined5.585
r_long_range_B_other5.577
r_scangle_other3.872
r_mcangle_it3.254
r_mcangle_other3.254
r_scbond_it2.423
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.246
r_dihedral_angle_4_deg22.338
r_dihedral_angle_3_deg16.567
r_dihedral_angle_1_deg7.509
r_long_range_B_refined5.585
r_long_range_B_other5.577
r_scangle_other3.872
r_mcangle_it3.254
r_mcangle_other3.254
r_scbond_it2.423
r_scbond_other2.423
r_mcbond_it2.046
r_mcbond_other2.046
r_angle_refined_deg1.78
r_angle_other_deg1.371
r_chiral_restr0.077
r_bond_refined_d0.012
r_gen_planes_refined0.008
r_bond_other_d0.001
r_gen_planes_other0.001
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4096
Nucleic Acid Atoms
Solvent Atoms71
Heterogen Atoms48

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
Aimlessdata scaling
PHASERphasing