1Y6A

Crystal structure of VEGFR2 in complex with a 2-anilino-5-aryl-oxazole inhibitor


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.0640.43

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 37.732α = 90
b = 94.57β = 90
c = 96.473γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 17-ID1.0APS17-ID

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
12.12099.72072020720-3
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)
12.12.1797.80.3764.1

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 REPLACEMENTTHROUGHOUT2.119.872019660699.780.19620.195570.2172RANDOM35.726
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]
2.2-0.26-1.94
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.907
r_dihedral_angle_4_deg20.32
r_dihedral_angle_3_deg15.042
r_dihedral_angle_1_deg6.212
r_scangle_it2.716
r_scbond_it2.008
r_angle_refined_deg1.589
r_mcangle_it1.426
r_mcbond_it1.261
r_angle_other_deg0.867
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.907
r_dihedral_angle_4_deg20.32
r_dihedral_angle_3_deg15.042
r_dihedral_angle_1_deg6.212
r_scangle_it2.716
r_scbond_it2.008
r_angle_refined_deg1.589
r_mcangle_it1.426
r_mcbond_it1.261
r_angle_other_deg0.867
r_symmetry_hbond_refined0.341
r_xyhbond_nbd_refined0.256
r_nbd_refined0.217
r_nbd_other0.19
r_mcbond_other0.19
r_nbtor_refined0.185
r_symmetry_vdw_other0.17
r_nbtor_other0.087
r_symmetry_vdw_refined0.084
r_chiral_restr0.079
r_bond_refined_d0.013
r_gen_planes_other0.008
r_gen_planes_refined0.006
r_bond_other_d0.002
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 Atoms2099
Nucleic Acid Atoms
Solvent Atoms150
Heterogen Atoms31

Software

Software
Software NamePurpose
REFMACrefinement
MAR345data collection
SCALEPACKdata scaling
AMoREphasing