2WFY

Truncation and Optimisation of Peptide Inhibitors of CDK2, Cyclin A Through Structure Guided Design


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.8PEG3350 30% V/V, 0.1M TRI-SODIUM CITRATE, pH 7.8
Crystal Properties
Matthews coefficientSolvent content
2.4850.02

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 74.621α = 90
b = 115.813β = 90
c = 157.911γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDMIRRORSMSINGLE 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
12.5340800.3913463871.3
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)
12.532.56700.31.34

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 1OKV2.53404185388092.170.194660.193280.25878RANDOM52.652
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]
-3.4912.49
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg41.514
r_dihedral_angle_4_deg22.41
r_dihedral_angle_3_deg20.113
r_dihedral_angle_1_deg6.764
r_scangle_it5.578
r_scbond_it3.692
r_mcangle_it2.262
r_angle_refined_deg1.608
r_mcbond_it1.411
r_nbtor_refined0.327
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg41.514
r_dihedral_angle_4_deg22.41
r_dihedral_angle_3_deg20.113
r_dihedral_angle_1_deg6.764
r_scangle_it5.578
r_scbond_it3.692
r_mcangle_it2.262
r_angle_refined_deg1.608
r_mcbond_it1.411
r_nbtor_refined0.327
r_nbd_refined0.244
r_symmetry_vdw_refined0.226
r_xyhbond_nbd_refined0.195
r_symmetry_hbond_refined0.161
r_chiral_restr0.114
r_bond_refined_d0.013
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 Atoms9017
Nucleic Acid Atoms
Solvent Atoms443
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
MOLREPphasing