2C5V

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 = 74.501α = 90
b = 114.549β = 90
c = 156.994γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDMIRRORS2002-11-18MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-2ESRFID14-2

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
12.91284.50.18.713.824322
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)
12.92.9786.90.591.4

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 1FIN2.91024033102284.50.1750.1710.282RANDOM35.76
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]
-3.980.73.27
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg43.807
r_dihedral_angle_4_deg24.31
r_dihedral_angle_3_deg24.275
r_scangle_it11.229
r_dihedral_angle_1_deg9.52
r_scbond_it7.889
r_mcangle_it5.285
r_mcbond_it4.124
r_angle_refined_deg1.775
r_angle_other_deg0.774
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg43.807
r_dihedral_angle_4_deg24.31
r_dihedral_angle_3_deg24.275
r_scangle_it11.229
r_dihedral_angle_1_deg9.52
r_scbond_it7.889
r_mcangle_it5.285
r_mcbond_it4.124
r_angle_refined_deg1.775
r_angle_other_deg0.774
r_symmetry_hbond_refined0.499
r_symmetry_vdw_other0.415
r_symmetry_vdw_refined0.36
r_nbd_refined0.312
r_nbd_other0.295
r_xyhbond_nbd_refined0.255
r_nbtor_refined0.228
r_nbtor_other0.116
r_chiral_restr0.093
r_gen_planes_refined0.019
r_bond_refined_d0.011
r_gen_planes_other0.007
r_bond_other_d0.001
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_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 Atoms9047
Nucleic Acid Atoms
Solvent Atoms188
Heterogen Atoms48

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
AMoREphasing