2W1I | pdb_00002w1i

Structure determination of Aurora Kinase in complex with inhibitor


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.3647.56

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 102.757α = 90
b = 93.129β = 146.58
c = 123.269γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100 MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODE

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
12.629.72990.078.32.18185612

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-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONOTHERTHROUGHOUTNONE2.629.721856199298.90.2090.2040.21020.2950.2966RANDOM28.72
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]
0.470.29-0.340.35
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.637
r_dihedral_angle_3_deg19.006
r_dihedral_angle_4_deg16.323
r_dihedral_angle_1_deg6.774
r_angle_refined_deg1.448
r_angle_other_deg0.906
r_nbd_refined0.216
r_nbd_other0.194
r_nbtor_refined0.183
r_symmetry_vdw_other0.182
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4748
Nucleic Acid Atoms
Solvent Atoms131
Heterogen Atoms28

Software

Software
Software NamePurpose
REFMACrefinement