3RPS

Structure of human CK2alpha in complex with the ATP-competitive inhibitor 3-(4,5,6,7-tetrabromo-1H-benzotriazol-1-yl)propan-1-ol


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.1542.88

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 72.01α = 90
b = 72.01β = 90
c = 133.12γ = 90
Symmetry
Space GroupP 43

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONBESSY BEAMLINE 14.10.91841BESSY14.1

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
12.319.7599.73015230062

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 REPLACEMENTTHROUGHOUT2.319.752911191299.810.17170.170.22846RANDOM44.727
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]
-21.22-21.2242.43
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.383
r_dihedral_angle_3_deg14.426
r_dihedral_angle_4_deg13.312
r_dihedral_angle_1_deg5.077
r_scangle_it2.751
r_scbond_it2.118
r_angle_other_deg2.107
r_mcangle_it1.764
r_mcbond_it1.197
r_angle_refined_deg0.921
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.383
r_dihedral_angle_3_deg14.426
r_dihedral_angle_4_deg13.312
r_dihedral_angle_1_deg5.077
r_scangle_it2.751
r_scbond_it2.118
r_angle_other_deg2.107
r_mcangle_it1.764
r_mcbond_it1.197
r_angle_refined_deg0.921
r_mcbond_other0.204
r_chiral_restr0.057
r_bond_refined_d0.006
r_gen_planes_refined0.004
r_gen_planes_other0.002
r_bond_other_d0.001
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms5634
Nucleic Acid Atoms
Solvent Atoms145
Heterogen Atoms31

Software

Software
Software NamePurpose
PHASERphasing
REFMACrefinement
XDSdata reduction
XSCALEdata scaling