2G9X

Structure of Thr 160 phosphorylated CDK2/cyclin A in complex with the inhibitor NU6271


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7277ammonium sulphate, potassium chloride, Hepes, VAPOR DIFFUSION, HANGING DROP, temperature 277K, pH 7.00
Crystal Properties
Matthews coefficientSolvent content
2.9157.76

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 74.58α = 90
b = 134.986β = 90
c = 148.513γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCH2005-07-16MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-3ESRFID14-3

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
12.543.2930.1139.32.4462382
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)
12.52.6493.10.4321.72.2

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 1H1R2.543.246238248892.50.2190.2170.265RANDOM7.67
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]
-1.40.660.74
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.417
r_dihedral_angle_3_deg16.749
r_dihedral_angle_4_deg16.161
r_dihedral_angle_1_deg5.389
r_scangle_it1.351
r_angle_refined_deg1.19
r_scbond_it0.813
r_mcangle_it0.687
r_mcbond_it0.388
r_nbtor_refined0.305
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.417
r_dihedral_angle_3_deg16.749
r_dihedral_angle_4_deg16.161
r_dihedral_angle_1_deg5.389
r_scangle_it1.351
r_angle_refined_deg1.19
r_scbond_it0.813
r_mcangle_it0.687
r_mcbond_it0.388
r_nbtor_refined0.305
r_nbd_refined0.205
r_symmetry_vdw_refined0.179
r_symmetry_hbond_refined0.176
r_xyhbond_nbd_refined0.138
r_chiral_restr0.082
r_bond_refined_d0.008
r_gen_planes_refined0.003
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms8837
Nucleic Acid Atoms
Solvent Atoms161
Heterogen Atoms68

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
CCP4data scaling
MOLREPphasing