5ANO

Crystal structure of CDK2 processed with the CrystalDirect automated mounting and cryo-cooling technology


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
10.02 M HEPES, PH=7.0, 5% GLYCEROL, 12% PEG 3350
Crystal Properties
Matthews coefficientSolvent content
2.0239.17

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 53.304α = 90
b = 71.574β = 90
c = 72.029γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6MMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID29ESRFID29

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
11.7301000.066.6310591.6

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (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 DIFFRACTIONOTHERTHROUGHOUTNONE1.729.8429444156299.970.204470.201850.25467RANDOM38.189
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]
0.05-0.05
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg42.196
r_dihedral_angle_4_deg18.487
r_dihedral_angle_3_deg14.666
r_dihedral_angle_1_deg6.096
r_scbond_it5.076
r_mcangle_it4.765
r_mcbond_it3.435
r_mcbond_other3.432
r_angle_refined_deg1.914
r_angle_other_deg1.09
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg42.196
r_dihedral_angle_4_deg18.487
r_dihedral_angle_3_deg14.666
r_dihedral_angle_1_deg6.096
r_scbond_it5.076
r_mcangle_it4.765
r_mcbond_it3.435
r_mcbond_other3.432
r_angle_refined_deg1.914
r_angle_other_deg1.09
r_chiral_restr0.129
r_bond_refined_d0.019
r_gen_planes_refined0.011
r_bond_other_d0.006
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_mcangle_other
r_scbond_other
r_scangle_it
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 Atoms2229
Nucleic Acid Atoms
Solvent Atoms143
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement