3H0Z

Aurora A in complex with a bisanilinopyrimidine


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.529130% PEG 3350, 0.2 M Ammonium sulfate, 0.1 M Hepes, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Crystal Properties
Matthews coefficientSolvent content
2.448.67

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 83.712α = 90
b = 86.875β = 90
c = 122.752γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-rayCCDMARMOSAIC 325 mm CCDMirror2006-06-14MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL11-10.97946SSRLBL11-1

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
12.925099.80.0666.52004219992
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)
12.923.0299.80.4056.5

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 REPLACEMENTTHROUGHOUT2.92201894518896101499.740.2210.221310.217890.28581RANDOM49.999
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]
-0.03-2.252.29
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.181
r_dihedral_angle_4_deg17.733
r_dihedral_angle_3_deg17.028
r_dihedral_angle_1_deg5.445
r_mcangle_it2.556
r_scangle_it1.943
r_mcbond_it1.905
r_scbond_it1.269
r_angle_refined_deg1.065
r_angle_other_deg0.859
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.181
r_dihedral_angle_4_deg17.733
r_dihedral_angle_3_deg17.028
r_dihedral_angle_1_deg5.445
r_mcangle_it2.556
r_scangle_it1.943
r_mcbond_it1.905
r_scbond_it1.269
r_angle_refined_deg1.065
r_angle_other_deg0.859
r_mcbond_other0.245
r_nbd_refined0.192
r_nbtor_refined0.179
r_nbd_other0.174
r_symmetry_vdw_other0.151
r_symmetry_vdw_refined0.147
r_symmetry_hbond_refined0.134
r_xyhbond_nbd_refined0.108
r_chiral_restr0.095
r_nbtor_other0.082
r_bond_refined_d0.006
r_gen_planes_refined0.004
r_bond_other_d0.001
r_gen_planes_other0.001
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms6057
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms129

Software

Software
Software NamePurpose
REFMACrefinement