2UW4

Structure of PKA-PKB chimera complexed with 2-(4-(5-methyl-1H-pyrazol- 4-yl)-phenyl)-ethylamine


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.3246.5

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 72.341α = 90
b = 75.074β = 90
c = 79.961γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU IMAGE PLATEMSINGLE 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
1233.397.10.124.22.928339
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)
122.0791.40.361.72.5

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 REPLACEMENTTHROUGHOUT233.3228339151399.30.2190.2160.274RANDOM21.69
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]
1.52-0.98-0.54
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.932
r_dihedral_angle_4_deg17.191
r_dihedral_angle_3_deg15.762
r_dihedral_angle_1_deg5.226
r_angle_refined_deg1.038
r_angle_other_deg0.783
r_symmetry_vdw_other0.257
r_nbd_refined0.189
r_nbd_other0.182
r_nbtor_refined0.18
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.932
r_dihedral_angle_4_deg17.191
r_dihedral_angle_3_deg15.762
r_dihedral_angle_1_deg5.226
r_angle_refined_deg1.038
r_angle_other_deg0.783
r_symmetry_vdw_other0.257
r_nbd_refined0.189
r_nbd_other0.182
r_nbtor_refined0.18
r_xyhbond_nbd_refined0.101
r_scangle_it0.093
r_nbtor_other0.084
r_symmetry_hbond_refined0.084
r_mcangle_it0.079
r_scbond_it0.07
r_chiral_restr0.063
r_mcbond_it0.054
r_symmetry_vdw_refined0.044
r_mcbond_other0.019
r_bond_refined_d0.007
r_gen_planes_refined0.003
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_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 Atoms2930
Nucleic Acid Atoms
Solvent Atoms391
Heterogen Atoms15

Software

Software
Software NamePurpose
REFMACrefinement