5MLN

The crystal structure of alcohol dehydrogenase 10 from Candida magnoliae


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.5293100mM MES pH 6.5, 40% PEG 200. Soaked 20mM 4R-hydroxyisophorone
Crystal Properties
Matthews coefficientSolvent content
2.3547.68

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 74.178α = 90
b = 80.425β = 90
c = 80.52γ = 90
Symmetry
Space GroupP 21 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 225 mm CCD2016-09-06MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID23-20.872899ESRFID23-2

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)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
11.640.31000.058120.58.16517316.6
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.61.65990.7790.7672.68.2

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 REPLACEMENTTHROUGHOUT3V2G1.640.361925324799.930.147290.145590.17963RANDOM22.799
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]
-0.271.16-0.9
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg43.842
r_dihedral_angle_4_deg17.303
r_dihedral_angle_3_deg14.126
r_long_range_B_refined10.056
r_long_range_B_other10.054
r_dihedral_angle_1_deg7.144
r_scangle_other5.735
r_scbond_it3.9
r_scbond_other3.9
r_mcangle_other3.116
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg43.842
r_dihedral_angle_4_deg17.303
r_dihedral_angle_3_deg14.126
r_long_range_B_refined10.056
r_long_range_B_other10.054
r_dihedral_angle_1_deg7.144
r_scangle_other5.735
r_scbond_it3.9
r_scbond_other3.9
r_mcangle_other3.116
r_mcangle_it3.113
r_angle_refined_deg2.292
r_mcbond_it2.209
r_mcbond_other2.2
r_angle_other_deg1.164
r_chiral_restr0.153
r_bond_refined_d0.025
r_gen_planes_refined0.012
r_bond_other_d0.002
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3517
Nucleic Acid Atoms
Solvent Atoms381
Heterogen Atoms124

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
Aimlessdata scaling
PHASERphasing