4I6H

Selective & Brain-Permeable Polo-like Kinase-2 (Plk-2) Inhibitors that Reduce alpha-Synuclein Phosphorylation in Rat Brain


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1EVAPORATION5.52770.1 M Bis-Tris, 0.8 M sodium formate, 19% PEG 3350, pH 5.5, EVAPORATION, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
2.2745.72

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 104.755α = 90
b = 60.849β = 107.36
c = 53.387γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315r2010-01-30MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONALS BEAMLINE 5.0.20.9788ALS5.0.2

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
11.95284.5238272021511
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.9071.95730.6

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1.9151.992382720215106784.840.300270.300270.296430.35103RANDOM27.338
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]
0.02-0.03-0.04
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg29.52
r_dihedral_angle_3_deg19.036
r_dihedral_angle_4_deg13.988
r_dihedral_angle_1_deg6.381
r_angle_refined_deg1.508
r_nbtor_refined0.298
r_symmetry_vdw_refined0.196
r_nbd_refined0.195
r_symmetry_hbond_refined0.171
r_xyhbond_nbd_refined0.156
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg29.52
r_dihedral_angle_3_deg19.036
r_dihedral_angle_4_deg13.988
r_dihedral_angle_1_deg6.381
r_angle_refined_deg1.508
r_nbtor_refined0.298
r_symmetry_vdw_refined0.196
r_nbd_refined0.195
r_symmetry_hbond_refined0.171
r_xyhbond_nbd_refined0.156
r_chiral_restr0.103
r_bond_refined_d0.008
r_gen_planes_refined0.003
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_it
r_mcbond_other
r_mcangle_it
r_scbond_it
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2333
Nucleic Acid Atoms
Solvent Atoms134
Heterogen Atoms29

Software

Software
Software NamePurpose
HKL-2000data collection
AMoREphasing
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling