2BTS

STRUCTURE OF CDK2 COMPLEXED WITH PNU-230032


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.410 PERCENT PEG4000,50 MM AMMONIUN ACETATE, 50 MM HEPES PH 7
Crystal Properties
Matthews coefficientSolvent content
2.2244.16

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 54.231α = 90
b = 72.209β = 90
c = 73.271γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMARRESEARCHMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONELETTRA BEAMLINE 5.2RELETTRA5.2R

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
122096.60.0419.33.519633
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)
122.190.50.274

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 DIFFRACTIONOTHERTHROUGHOUT1.9920.318600100396.20.2160.2140.261RANDOM31.95
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]
-0.581.64-1.06
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.923
r_scangle_it3.533
r_scbond_it2.106
r_mcangle_it1.634
r_angle_refined_deg1.571
r_angle_other_deg1.066
r_mcbond_it0.878
r_symmetry_vdw_refined0.314
r_symmetry_vdw_other0.304
r_nbd_other0.215
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.923
r_scangle_it3.533
r_scbond_it2.106
r_mcangle_it1.634
r_angle_refined_deg1.571
r_angle_other_deg1.066
r_mcbond_it0.878
r_symmetry_vdw_refined0.314
r_symmetry_vdw_other0.304
r_nbd_other0.215
r_nbd_refined0.198
r_chiral_restr0.156
r_xyhbond_nbd_refined0.144
r_symmetry_hbond_refined0.124
r_nbtor_other0.082
r_bond_refined_d0.016
r_gen_planes_refined0.006
r_gen_planes_other0.006
r_bond_other_d0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
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 Atoms2211
Nucleic Acid Atoms
Solvent Atoms78
Heterogen Atoms19

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling