2VO0

Structure of PKA-PKB chimera complexed with C-(4-(4-Chlorophenyl)-1-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)piperidin-4-yl)methylamine


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.1851.22

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 73.366α = 90
b = 73.891β = 90
c = 79.844γ = 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
11.943596.40.042.230046
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)
11.941.9787.40.16.5

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 REPLACEMENTTHROUGHOUT1.9435.1230046159596.70.1650.1620.216RANDOM15.75
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]
0.33-0.11-0.22
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.471
r_dihedral_angle_4_deg18.155
r_dihedral_angle_3_deg13.868
r_dihedral_angle_1_deg5.57
r_angle_refined_deg1.337
r_angle_other_deg0.872
r_symmetry_vdw_other0.308
r_nbd_refined0.206
r_nbd_other0.201
r_nbtor_refined0.188
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.471
r_dihedral_angle_4_deg18.155
r_dihedral_angle_3_deg13.868
r_dihedral_angle_1_deg5.57
r_angle_refined_deg1.337
r_angle_other_deg0.872
r_symmetry_vdw_other0.308
r_nbd_refined0.206
r_nbd_other0.201
r_nbtor_refined0.188
r_scangle_it0.155
r_mcangle_it0.13
r_scbond_it0.123
r_symmetry_hbond_refined0.112
r_xyhbond_nbd_refined0.103
r_mcbond_it0.102
r_nbtor_other0.086
r_chiral_restr0.081
r_symmetry_vdw_refined0.067
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 Atoms2991
Nucleic Acid Atoms
Solvent Atoms491
Heterogen Atoms65

Software

Software
Software NamePurpose
REFMACrefinement