2UW9

STRUCTURE OF PKB-BETA (AKT2) COMPLEXED WITH 4-(4-chloro-phenyl)-4-(4-(1H-pyrazol-4-yl)-phenyl)-piperidine


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.2745.51

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 45.058α = 90
b = 61.046β = 90
c = 132.737γ = 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
12.144.9980.154.62.920582
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)
12.12.1896.70.422.52.9

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 REPLACEMENTTHROUGHOUT2.144.93205821092980.2260.2220.305RANDOM25.77
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]
-1.04-0.561.61
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.843
r_dihedral_angle_4_deg18.313
r_dihedral_angle_3_deg16.824
r_dihedral_angle_1_deg6.532
r_angle_refined_deg1.462
r_angle_other_deg0.918
r_symmetry_vdw_other0.285
r_symmetry_vdw_refined0.245
r_nbd_refined0.208
r_nbd_other0.198
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.843
r_dihedral_angle_4_deg18.313
r_dihedral_angle_3_deg16.824
r_dihedral_angle_1_deg6.532
r_angle_refined_deg1.462
r_angle_other_deg0.918
r_symmetry_vdw_other0.285
r_symmetry_vdw_refined0.245
r_nbd_refined0.208
r_nbd_other0.198
r_nbtor_refined0.188
r_scangle_it0.157
r_scbond_it0.135
r_mcangle_it0.134
r_xyhbond_nbd_refined0.118
r_mcbond_it0.107
r_nbtor_other0.086
r_chiral_restr0.08
r_symmetry_hbond_refined0.076
r_mcbond_other0.055
r_bond_refined_d0.014
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_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 Atoms2684
Nucleic Acid Atoms
Solvent Atoms162
Heterogen Atoms24

Software

Software
Software NamePurpose
REFMACrefinement