8P07

Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with 5-((3-(4H-1,2,4-triazol-4-yl)phenyl)amino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION2930.2 M ammonia sulphate 0.1 M bis-tris pH 5.5 23-26% PEG 3350
Crystal Properties
Matthews coefficientSolvent content
3.1360.74

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 127.459α = 90
b = 127.459β = 90
c = 124.44γ = 90
Symmetry
Space GroupP 43 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS EIGER X 16M2023-03-24MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X06SA0.999999SLSX06SA

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)CC (Half)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
12.445.199.90.99913.313.340693
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.42.490.798

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 REPLACEMENTTHROUGHOUT2.445.138658196699.920.206250.204010.25105RANDOM61.686
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]
2.092.09-4.19
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_3_deg15.426
r_dihedral_angle_2_deg7.752
r_dihedral_angle_1_deg6.886
r_long_range_B_refined6.422
r_long_range_B_other6.415
r_scangle_other4.033
r_mcangle_it3.564
r_mcangle_other3.564
r_scbond_it2.79
r_scbond_other2.512
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_3_deg15.426
r_dihedral_angle_2_deg7.752
r_dihedral_angle_1_deg6.886
r_long_range_B_refined6.422
r_long_range_B_other6.415
r_scangle_other4.033
r_mcangle_it3.564
r_mcangle_other3.564
r_scbond_it2.79
r_scbond_other2.512
r_mcbond_it2.219
r_mcbond_other2.219
r_angle_refined_deg1.256
r_angle_other_deg0.605
r_chiral_restr0.06
r_bond_refined_d0.009
r_bond_other_d0.009
r_gen_planes_refined0.006
r_gen_planes_other0.004
r_dihedral_angle_4_deg
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 Atoms5562
Nucleic Acid Atoms
Solvent Atoms99
Heterogen Atoms130

Software

Software
Software NamePurpose
REFMACrefinement
Aimlessdata scaling
XDSdata reduction
MOLREPphasing