2V22

REPLACE: A strategy for Iterative Design of Cyclin Binding Groove Inhibitors


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.822% PEG 3350, 0.1M NA3-CIT, pH 7.8
Crystal Properties
Matthews coefficientSolvent content
2.754

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 74.693α = 90
b = 113.571β = 90
c = 156.025γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDMIRRORS2003-02-14MSINGLE 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
12.62095.40.1113.23.41267872
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)
12.62.74981.06

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 1OL12.61638024123194.90.1740.1710.277RANDOM53.29
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]
-2.65-1.143.8
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg41.948
r_dihedral_angle_4_deg21.205
r_dihedral_angle_3_deg20.279
r_scangle_it11.93
r_scbond_it8.97
r_dihedral_angle_1_deg8.734
r_mcangle_it5.528
r_mcbond_it3.611
r_angle_refined_deg1.694
r_symmetry_vdw_refined0.372
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg41.948
r_dihedral_angle_4_deg21.205
r_dihedral_angle_3_deg20.279
r_scangle_it11.93
r_scbond_it8.97
r_dihedral_angle_1_deg8.734
r_mcangle_it5.528
r_mcbond_it3.611
r_angle_refined_deg1.694
r_symmetry_vdw_refined0.372
r_nbtor_refined0.334
r_symmetry_hbond_refined0.269
r_nbd_refined0.266
r_xyhbond_nbd_refined0.224
r_chiral_restr0.14
r_gen_planes_refined0.011
r_bond_refined_d0.01
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 Atoms8924
Nucleic Acid Atoms
Solvent Atoms323
Heterogen Atoms110

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
MOLREPphasing