4B8L

Aurora B kinase P353G mutant


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.3447.39

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 60.896α = 90
b = 66.314β = 90
c = 89.562γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCD2006-06-18MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-3ESRFID14-3

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
1325990.0519.53.572482
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
133.0995.40.353.83.5

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 REPLACEMENTTHROUGHOUT350724834799.190.239630.236840.29669RANDOM65.929
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]
0.18-0.820.64
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.979
r_dihedral_angle_3_deg16.221
r_dihedral_angle_4_deg12.891
r_dihedral_angle_1_deg4.491
r_angle_refined_deg0.819
r_mcangle_it0.731
r_scangle_it0.419
r_mcbond_it0.406
r_nbtor_refined0.33
r_nbd_refined0.231
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.979
r_dihedral_angle_3_deg16.221
r_dihedral_angle_4_deg12.891
r_dihedral_angle_1_deg4.491
r_angle_refined_deg0.819
r_mcangle_it0.731
r_scangle_it0.419
r_mcbond_it0.406
r_nbtor_refined0.33
r_nbd_refined0.231
r_scbond_it0.231
r_symmetry_hbond_refined0.229
r_symmetry_vdw_refined0.208
r_xyhbond_nbd_refined0.175
r_chiral_restr0.057
r_bond_refined_d0.004
r_gen_planes_refined0.002
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_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2421
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms31

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
SCALEPACKdata scaling
MOLREPphasing