2UVY

Structure of PKA-PKB chimera complexed with methyl-(4-(9H-purin-6-yl)- benzyl)-amine


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.3647.55

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 72.718α = 90
b = 74.646β = 90
c = 80.071γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100 MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODE

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
11.9535.397.10.056.62.629879
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)
11.951.9787.20.193.42

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 REPLACEMENTTHROUGHOUT1.9535.2829879159897.40.2180.2160.253RANDOM20.23
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]
1.2-0.21-0.99
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.728
r_dihedral_angle_4_deg15.96
r_dihedral_angle_3_deg13.439
r_dihedral_angle_1_deg5.197
r_angle_refined_deg0.988
r_angle_other_deg0.782
r_symmetry_vdw_other0.245
r_nbd_refined0.197
r_nbd_other0.185
r_nbtor_refined0.181
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.728
r_dihedral_angle_4_deg15.96
r_dihedral_angle_3_deg13.439
r_dihedral_angle_1_deg5.197
r_angle_refined_deg0.988
r_angle_other_deg0.782
r_symmetry_vdw_other0.245
r_nbd_refined0.197
r_nbd_other0.185
r_nbtor_refined0.181
r_symmetry_vdw_refined0.089
r_nbtor_other0.081
r_xyhbond_nbd_refined0.065
r_chiral_restr0.064
r_scangle_it0.054
r_mcangle_it0.051
r_scbond_it0.036
r_mcbond_it0.031
r_symmetry_hbond_refined0.023
r_bond_refined_d0.006
r_bond_other_d0.006
r_gen_planes_refined0.002
r_gen_planes_other0.001
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_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 Atoms2939
Nucleic Acid Atoms
Solvent Atoms327
Heterogen Atoms18

Software

Software
Software NamePurpose
REFMACrefinement