2C5X

Differential Binding Of Inhibitors To Active And Inactive Cdk2 Provides Insights For Drug Design


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.822% PEG 3350, 0.1M NA3-CIT, pH 7.80
Crystal Properties
Matthews coefficientSolvent content
2.754

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 74.334α = 90
b = 112.352β = 90
c = 154.911γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDMIRRORS2003-06-17MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSRS BEAMLINE PX14.1SRSPX14.1

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
12.92099.20.167.4429878
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)
12.93.0699.50.731.7

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 1OL12.92027911119799.10.2030.20.264RANDOM36.11
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]
-3.31-2.455.76
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg43.654
r_dihedral_angle_3_deg26.959
r_dihedral_angle_4_deg25.885
r_scangle_it12.919
r_dihedral_angle_1_deg12.688
r_scbond_it9.316
r_mcangle_it5.455
r_mcbond_it3.432
r_angle_refined_deg2.918
r_symmetry_hbond_refined0.549
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg43.654
r_dihedral_angle_3_deg26.959
r_dihedral_angle_4_deg25.885
r_scangle_it12.919
r_dihedral_angle_1_deg12.688
r_scbond_it9.316
r_mcangle_it5.455
r_mcbond_it3.432
r_angle_refined_deg2.918
r_symmetry_hbond_refined0.549
r_nbtor_refined0.387
r_nbd_refined0.37
r_symmetry_vdw_refined0.331
r_chiral_restr0.204
r_gen_planes_refined0.019
r_bond_refined_d0.015
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_refined
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 Atoms8923
Nucleic Acid Atoms
Solvent Atoms88
Heterogen Atoms56

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
MOLREPphasing