5DR9

Aurora A Kinase in Complex with AA29 and JNJ-7706621 in Space Group P6122


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7.4292100 mM HEPES pH 7.4, 200 mM magnesium sulfate, 2-20% PEG3350
Crystal Properties
Matthews coefficientSolvent content
2.8156.28

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 83.425α = 90
b = 83.425β = 90
c = 167.246γ = 120
Symmetry
Space GroupP 61 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2015-05-22MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I030.9184DiamondI03

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)R Sym 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
12.46772.251000.0590.05927.118.513121
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.4672.4751001.5591.5592.520.2

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 DIFFRACTIONMOLECULAR REPLACEMENTFREE R-VALUE2.4772.25123446691000.22670.224820.2624RANDOM92.92
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]
-0.2-0.1-0.20.66
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.821
r_dihedral_angle_4_deg19.355
r_dihedral_angle_3_deg18.902
r_long_range_B_refined16.453
r_long_range_B_other16.449
r_scangle_other13.029
r_mcangle_it10.967
r_mcangle_other10.964
r_scbond_it9.374
r_scbond_other9.371
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.821
r_dihedral_angle_4_deg19.355
r_dihedral_angle_3_deg18.902
r_long_range_B_refined16.453
r_long_range_B_other16.449
r_scangle_other13.029
r_mcangle_it10.967
r_mcangle_other10.964
r_scbond_it9.374
r_scbond_other9.371
r_mcbond_it8.784
r_mcbond_other8.777
r_dihedral_angle_1_deg5.121
r_angle_refined_deg1.98
r_angle_other_deg1.148
r_chiral_restr0.11
r_bond_refined_d0.017
r_gen_planes_refined0.009
r_bond_other_d0.004
r_gen_planes_other0.003
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 Atoms2108
Nucleic Acid Atoms
Solvent Atoms18
Heterogen Atoms48

Software

Software
Software NamePurpose
PHASESphasing
XDSdata reduction
Aimlessdata scaling
REFMACrefinement
autoPROCdata reduction