2UVX

Structure of PKA-PKB chimera complexed with 7-azaindole


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.3146.34

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 72.537α = 90
b = 74.4β = 90
c = 79.869γ = 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
1230.697.50.079.62.427518
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)
122.11930.2922

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 REPLACEMENTTHROUGHOUT230.5827518146697.10.1750.1720.237RANDOM18.77
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]
1.21-0.25-0.96
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.827
r_dihedral_angle_4_deg20.073
r_dihedral_angle_3_deg15.451
r_dihedral_angle_1_deg5.757
r_angle_refined_deg1.316
r_angle_other_deg0.865
r_symmetry_vdw_other0.287
r_nbd_refined0.207
r_nbd_other0.192
r_nbtor_refined0.185
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.827
r_dihedral_angle_4_deg20.073
r_dihedral_angle_3_deg15.451
r_dihedral_angle_1_deg5.757
r_angle_refined_deg1.316
r_angle_other_deg0.865
r_symmetry_vdw_other0.287
r_nbd_refined0.207
r_nbd_other0.192
r_nbtor_refined0.185
r_scangle_it0.156
r_symmetry_vdw_refined0.141
r_mcangle_it0.128
r_scbond_it0.126
r_mcbond_it0.101
r_nbtor_other0.087
r_chiral_restr0.086
r_xyhbond_nbd_refined0.081
r_symmetry_hbond_refined0.028
r_bond_refined_d0.012
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 Atoms2941
Nucleic Acid Atoms
Solvent Atoms382
Heterogen Atoms9

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling