4ANM

Complex of CK2 with a CDC7 inhibitor


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1820% PEG4K, 200 MM NAOAC, 100 MM TRIS, PH 8.0
Crystal Properties
Matthews coefficientSolvent content
2.3247

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 142.061α = 90
b = 60.549β = 102.92
c = 44.747γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray155CCDADSC QUANTUM 315r2007-02-21MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL9-1SSRLBL9-1

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
11.736.7197.90.0331.583.640017
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)
11.71.891.80.137.93.1

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 REPLACEMENTTHROUGHOUTIN-HOUSE CK2 APO STRUCTURE1.736.7138012200097.990.166360.164440.20184RANDOM19.738
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]
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.442
r_dihedral_angle_4_deg17.271
r_dihedral_angle_3_deg13.686
r_dihedral_angle_1_deg6.054
r_scangle_it5.84
r_scbond_it4.275
r_mcangle_it2.435
r_angle_refined_deg2.373
r_mcbond_it1.821
r_symmetry_vdw_refined0.403
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.442
r_dihedral_angle_4_deg17.271
r_dihedral_angle_3_deg13.686
r_dihedral_angle_1_deg6.054
r_scangle_it5.84
r_scbond_it4.275
r_mcangle_it2.435
r_angle_refined_deg2.373
r_mcbond_it1.821
r_symmetry_vdw_refined0.403
r_symmetry_hbond_refined0.375
r_nbtor_refined0.322
r_chiral_restr0.295
r_nbd_refined0.229
r_xyhbond_nbd_refined0.178
r_bond_refined_d0.032
r_gen_planes_refined0.015
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_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 Atoms2733
Nucleic Acid Atoms
Solvent Atoms356
Heterogen Atoms22

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
PHASERphasing