2VNY

Structure of PKA-PKB chimera complexed with (1-(9H-Purin-6-yl) piperidin-4-yl)amine


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.346.2

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 72.859α = 90
b = 74.783β = 90
c = 79.928γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDRIGAKU CCDMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RUH3R

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
11.964498.20.072.529826
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)
11.962.03930.342.3

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 REPLACEMENTTHROUGHOUT1.9643.729826158698.20.2260.2230.292RANDOM24.79
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]
0.340.8-1.14
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.259
r_dihedral_angle_4_deg18.454
r_dihedral_angle_3_deg14.828
r_dihedral_angle_1_deg6.216
r_angle_refined_deg1.333
r_angle_other_deg0.939
r_symmetry_vdw_other0.265
r_nbd_refined0.205
r_nbd_other0.197
r_nbtor_refined0.188
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.259
r_dihedral_angle_4_deg18.454
r_dihedral_angle_3_deg14.828
r_dihedral_angle_1_deg6.216
r_angle_refined_deg1.333
r_angle_other_deg0.939
r_symmetry_vdw_other0.265
r_nbd_refined0.205
r_nbd_other0.197
r_nbtor_refined0.188
r_symmetry_vdw_refined0.178
r_symmetry_hbond_refined0.117
r_xyhbond_nbd_refined0.115
r_scangle_it0.107
r_scbond_it0.087
r_nbtor_other0.086
r_mcangle_it0.086
r_chiral_restr0.081
r_mcbond_it0.067
r_bond_refined_d0.013
r_gen_planes_refined0.005
r_bond_other_d0.001
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 Atoms2945
Nucleic Acid Atoms
Solvent Atoms414
Heterogen Atoms16

Software

Software
Software NamePurpose
REFMACrefinement