2UW7

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


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.3847.92

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 72.94α = 90
b = 75.19β = 90
c = 80.205γ = 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
12.127.498.30.088.42.824584
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)
12.12.1897.90.322.72.7

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 REPLACEMENTTHROUGHOUT2.127.4324584129798.20.2390.2350.318RANDOM27.25
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]
2.290.23-2.52
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.607
r_dihedral_angle_4_deg19.018
r_dihedral_angle_3_deg16.007
r_dihedral_angle_1_deg5.567
r_angle_refined_deg1.081
r_angle_other_deg0.816
r_symmetry_vdw_other0.23
r_nbd_refined0.187
r_nbd_other0.184
r_nbtor_refined0.18
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.607
r_dihedral_angle_4_deg19.018
r_dihedral_angle_3_deg16.007
r_dihedral_angle_1_deg5.567
r_angle_refined_deg1.081
r_angle_other_deg0.816
r_symmetry_vdw_other0.23
r_nbd_refined0.187
r_nbd_other0.184
r_nbtor_refined0.18
r_symmetry_vdw_refined0.15
r_xyhbond_nbd_refined0.092
r_nbtor_other0.082
r_scangle_it0.069
r_chiral_restr0.066
r_symmetry_hbond_refined0.062
r_mcangle_it0.06
r_scbond_it0.057
r_mcbond_it0.044
r_bond_refined_d0.008
r_gen_planes_refined0.004
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 Atoms335
Heterogen Atoms24

Software

Software
Software NamePurpose
REFMACrefinement