4UI7

Crystal structure of human tankyrase 2 in complex with TA-49


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
18.50.2 M LISO4, 0.1 M TRIS HCL, 22% PEG3350, PH 8.5
Crystal Properties
Matthews coefficientSolvent content
2.450

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 91.08α = 90
b = 98.99β = 90
c = 119.09γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PIXELTOROIDAL MIRRORS2013-02-09MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I04-1DiamondI04-1

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
11.83099.80.0815.46.750002-3
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)
11.81.8599.80.922.17

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 DIFFRACTIONOTHERTHROUGHOUTNONE1.829.247501250199.770.168850.167250.1998RANDOM27.4
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]
0.58-2.081.5
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.236
r_dihedral_angle_4_deg16.143
r_dihedral_angle_3_deg12.315
r_dihedral_angle_1_deg5.961
r_mcangle_it2.513
r_scbond_it2.432
r_mcbond_it1.676
r_mcbond_other1.676
r_angle_refined_deg1.359
r_angle_other_deg0.786
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.236
r_dihedral_angle_4_deg16.143
r_dihedral_angle_3_deg12.315
r_dihedral_angle_1_deg5.961
r_mcangle_it2.513
r_scbond_it2.432
r_mcbond_it1.676
r_mcbond_other1.676
r_angle_refined_deg1.359
r_angle_other_deg0.786
r_chiral_restr0.086
r_bond_refined_d0.01
r_gen_planes_refined0.007
r_bond_other_d0.001
r_gen_planes_other0.001
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_it
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 Atoms3352
Nucleic Acid Atoms
Solvent Atoms429
Heterogen Atoms66

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling