2OGQ

Molecular and structural basis of Plk1 substrate recognition: Implications in centrosomal localization


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION92890.1 M Sodium Chloride, 0.1 M Bicine, 20% w/v Polyethylene Glycol Monomethyl Ether 550, pH 9.0, VAPOR DIFFUSION, temperature 289K
Crystal Properties
Matthews coefficientSolvent content
2.346.55

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 77.051α = 90
b = 99.017β = 90
c = 33.19γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 42005-05-05MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-4ESRFID14-4

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Sym 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
11.955593.940.063.4169201692010.7
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
1.952.0599.90.361.33.2

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 1UMW1.9560.861690592293.330.162190.159140.22125RANDOM22.542
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]
-0.040.030.01
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg26.086
r_dihedral_angle_4_deg23.393
r_dihedral_angle_3_deg15.56
r_scangle_it7.752
r_dihedral_angle_1_deg7.069
r_scbond_it5.678
r_mcangle_it3.172
r_mcbond_it2.195
r_angle_refined_deg1.951
r_symmetry_vdw_refined0.5
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg26.086
r_dihedral_angle_4_deg23.393
r_dihedral_angle_3_deg15.56
r_scangle_it7.752
r_dihedral_angle_1_deg7.069
r_scbond_it5.678
r_mcangle_it3.172
r_mcbond_it2.195
r_angle_refined_deg1.951
r_symmetry_vdw_refined0.5
r_nbtor_refined0.313
r_xyhbond_nbd_refined0.252
r_nbd_refined0.247
r_symmetry_hbond_refined0.243
r_chiral_restr0.168
r_bond_refined_d0.025
r_gen_planes_refined0.008
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1722
Nucleic Acid Atoms
Solvent Atoms193
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data collection
HKL-2000data reduction
HKL-2000data scaling
MOLREPphasing