2XYN

HUMAN ABL2 IN COMPLEX WITH AURORA KINASE INHIBITOR VX-680


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP72770.8M SODIUM SUCCINATE, PH 7, VAPOUR DIFFUSION, SITTING DROP, TEMPERATURE 277K
Crystal Properties
Matthews coefficientSolvent content
4.270.69

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 170.5α = 90
b = 170.5β = 90
c = 100.651γ = 120
Symmetry
Space GroupP 32 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCD2009-04-16MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I03DiamondI03

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
12.8141.1499.90.110.87.341549
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)
12.812.961001.021.97.5

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-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 3HMI2.81147.6639462208699.90.247820.245870.28425RANDOM94.264
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]
1.930.961.93-2.89
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.716
r_dihedral_angle_3_deg15.891
r_dihedral_angle_4_deg14.323
r_dihedral_angle_1_deg5.301
r_scangle_it1.954
r_angle_refined_deg1.345
r_scbond_it1.163
r_angle_other_deg0.966
r_mcangle_it0.727
r_mcbond_it0.39
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.716
r_dihedral_angle_3_deg15.891
r_dihedral_angle_4_deg14.323
r_dihedral_angle_1_deg5.301
r_scangle_it1.954
r_angle_refined_deg1.345
r_scbond_it1.163
r_angle_other_deg0.966
r_mcangle_it0.727
r_mcbond_it0.39
r_mcbond_other0.105
r_chiral_restr0.07
r_bond_refined_d0.011
r_gen_planes_refined0.005
r_bond_other_d0.002
r_gen_planes_other0.002
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_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 Atoms5838
Nucleic Acid Atoms
Solvent Atoms13
Heterogen Atoms234

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
PHASERphasing