5NUT

Crystal structure of TNKS2 in complex with 2-[4-(propan-2-yloxy)phenyl]-3,4-dihydroquinazolin-4-one


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 3U9H 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP8.52770.2 M LiSO4, 0.1 M Tris HCl, 24% PEG3350
Crystal Properties
Matthews coefficientSolvent content
2.4249.11

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 91.09α = 90
b = 98.11β = 90
c = 118.13γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M-F2015-04-16MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID23-10.97930ESRFID23-1

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
11.645.5499.960.05816.156.6769830

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 REPLACEMENTTHROUGHOUT3U9H1.645.5466338349299.960.177170.176040.19852RANDOM27.175
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]
-0.35-1.311.67
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.711
r_dihedral_angle_4_deg14.719
r_dihedral_angle_3_deg10.801
r_dihedral_angle_1_deg6.074
r_long_range_B_refined4.609
r_long_range_B_other4.608
r_scangle_other3.039
r_mcangle_it2.116
r_mcangle_other2.116
r_scbond_it1.852
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.711
r_dihedral_angle_4_deg14.719
r_dihedral_angle_3_deg10.801
r_dihedral_angle_1_deg6.074
r_long_range_B_refined4.609
r_long_range_B_other4.608
r_scangle_other3.039
r_mcangle_it2.116
r_mcangle_other2.116
r_scbond_it1.852
r_scbond_other1.852
r_mcbond_it1.33
r_mcbond_other1.329
r_angle_refined_deg1.29
r_angle_other_deg0.934
r_chiral_restr0.077
r_bond_refined_d0.007
r_gen_planes_refined0.006
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3358
Nucleic Acid Atoms
Solvent Atoms295
Heterogen Atoms82

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
PHASERphasing