2W1F | pdb_00002w1f

Structure determination of Aurora Kinase in complex with inhibitor


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.7755.25

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 82.527α = 90
b = 82.527β = 90
c = 168.443γ = 120
Symmetry
Space GroupP 61 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-4ESRFID14-4

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
12.8565.7997.60.065477932

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-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT2.8565.79779343496.80.2460.2410.240.3480.34RANDOM76.47
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]
-0.93-0.47-0.931.4
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.546
r_dihedral_angle_4_deg21.384
r_dihedral_angle_3_deg19.044
r_dihedral_angle_1_deg6.004
r_scangle_it3.859
r_mcangle_it3.663
r_scbond_it2.507
r_mcbond_it2.196
r_angle_other_deg1.54
r_angle_refined_deg1.29
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2080
Nucleic Acid Atoms
Solvent Atoms30
Heterogen Atoms23

Software

Software
Software NamePurpose
REFMACrefinement