2UZD

Crystal structure of human CDK2 complexed with a thiazolidinone inhibitor


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION7277VAPOUR DIFFUSION AT 4 DEG C, 0.1 M HEPES PH 7.0, 1M LITHIUM SULPHATE
Crystal Properties
Matthews coefficientSolvent content
359.5

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 160.559α = 90
b = 160.292β = 90
c = 66.509γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDMIRRORS2003-06-19MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-4ESRFID14-4

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
12.73094.30.226.43.444067

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 DIFFRACTIONOTHERTHROUGHOUT2.721541563223093.40.2110.2080.269RANDOM22.56
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]
-0.14-0.150.29
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg42.395
r_dihedral_angle_3_deg19.583
r_dihedral_angle_4_deg18.092
r_dihedral_angle_1_deg6.363
r_scangle_it2.616
r_scbond_it1.559
r_angle_refined_deg1.459
r_mcangle_it1.252
r_mcbond_it0.696
r_nbtor_refined0.315
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg42.395
r_dihedral_angle_3_deg19.583
r_dihedral_angle_4_deg18.092
r_dihedral_angle_1_deg6.363
r_scangle_it2.616
r_scbond_it1.559
r_angle_refined_deg1.459
r_mcangle_it1.252
r_mcbond_it0.696
r_nbtor_refined0.315
r_symmetry_vdw_refined0.259
r_nbd_refined0.223
r_xyhbond_nbd_refined0.142
r_symmetry_hbond_refined0.129
r_chiral_restr0.102
r_bond_refined_d0.012
r_gen_planes_refined0.005
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_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 Atoms8930
Nucleic Acid Atoms
Solvent Atoms201
Heterogen Atoms46

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling