5IF1

Crystal structure apo CDK2/cyclin A


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7277.15100mM HEPES, 5mM DTT, 0.5 mM Kcl, 875mM ammonium sulfate
Crystal Properties
Matthews coefficientSolvent content
4.1570.33

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 186.574α = 90
b = 186.574β = 90
c = 213.07γ = 120
Symmetry
Space GroupP 62 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6MMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONBESSY BEAMLINE 14.10.918BESSY14.1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
12.6148.0710011.4263451

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 REPLACEMENTTHROUGHOUT2.6148.0763451331299.970.189860.187430.23632RANDOM60.552
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]
0.60.30.6-1.96
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg41.246
r_dihedral_angle_3_deg18.394
r_dihedral_angle_4_deg17.738
r_long_range_B_other13.671
r_long_range_B_refined13.667
r_scangle_other11.429
r_mcangle_other9.914
r_mcangle_it9.913
r_scbond_it8.108
r_scbond_other8.107
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg41.246
r_dihedral_angle_3_deg18.394
r_dihedral_angle_4_deg17.738
r_long_range_B_other13.671
r_long_range_B_refined13.667
r_scangle_other11.429
r_mcangle_other9.914
r_mcangle_it9.913
r_scbond_it8.108
r_scbond_other8.107
r_dihedral_angle_1_deg7.609
r_mcbond_it7.21
r_mcbond_other7.207
r_angle_refined_deg1.9
r_angle_other_deg1.089
r_chiral_restr0.106
r_bond_refined_d0.015
r_gen_planes_refined0.008
r_bond_other_d0.002
r_gen_planes_other0.002
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms8918
Nucleic Acid Atoms
Solvent Atoms121
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
PHASERphasing