2UW5

Structure of PKA-PKB chimera complexed with (R)-2-(4-chloro-phenyl)- 2-(4-1H-pyrazol-4-yl)-phenyl)-ethylamine


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.3747.66

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 72.237α = 90
b = 74.065β = 90
c = 79.627γ = 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
12.1430.499.80.097.52.622458
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)
12.142.2699.40.352.12.6

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 REPLACEMENTTHROUGHOUT2.1430.4522458117498.30.2070.2040.259RANDOM19.37
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]
1.39-0.15-1.24
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.724
r_dihedral_angle_4_deg16.88
r_dihedral_angle_3_deg16.111
r_dihedral_angle_1_deg5.269
r_angle_refined_deg0.941
r_angle_other_deg0.764
r_symmetry_vdw_other0.238
r_nbd_refined0.185
r_nbtor_refined0.182
r_nbd_other0.179
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.724
r_dihedral_angle_4_deg16.88
r_dihedral_angle_3_deg16.111
r_dihedral_angle_1_deg5.269
r_angle_refined_deg0.941
r_angle_other_deg0.764
r_symmetry_vdw_other0.238
r_nbd_refined0.185
r_nbtor_refined0.182
r_nbd_other0.179
r_symmetry_vdw_refined0.148
r_nbtor_other0.083
r_xyhbond_nbd_refined0.083
r_scangle_it0.071
r_symmetry_hbond_refined0.069
r_mcangle_it0.062
r_chiral_restr0.057
r_scbond_it0.051
r_mcbond_it0.041
r_bond_refined_d0.005
r_gen_planes_refined0.002
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 Atoms2939
Nucleic Acid Atoms
Solvent Atoms252
Heterogen Atoms21

Software

Software
Software NamePurpose
REFMACrefinement