5LQF

CDK1/CyclinB1/CKS2 in complex with NU6102


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP6.72770.1M MES/IMIDAZOLE BUFFER (PH6.7), 6.5% MPD, 5% PEG4K, 10% PEG1K PROTEIN AT 10-12 MG/ML
Crystal Properties
Matthews coefficientSolvent content
2.3948.46

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 65.04α = 103.88
b = 67.75β = 90.89
c = 85.06γ = 90.42
Symmetry
Space GroupP 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2016-04-22MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I04-10.989DiamondI04-1

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
12.0665.797.30.0926.2284841
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)
12.062.195.51.162

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 REPLACEMENTTHROUGHOUT4YC32.0665.780705413697.310.200370.197640.25385RANDOM47.072
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]
-0.67-0.34-3.142.62-0.1-1.6
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.254
r_dihedral_angle_4_deg19.042
r_dihedral_angle_3_deg18.353
r_dihedral_angle_1_deg7.722
r_long_range_B_refined4.593
r_long_range_B_other4.586
r_angle_refined_deg2.233
r_scangle_other1.485
r_mcangle_it1.4
r_mcangle_other1.4
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.254
r_dihedral_angle_4_deg19.042
r_dihedral_angle_3_deg18.353
r_dihedral_angle_1_deg7.722
r_long_range_B_refined4.593
r_long_range_B_other4.586
r_angle_refined_deg2.233
r_scangle_other1.485
r_mcangle_it1.4
r_mcangle_other1.4
r_angle_other_deg1.201
r_scbond_it0.965
r_scbond_other0.961
r_mcbond_it0.838
r_mcbond_other0.838
r_chiral_restr0.136
r_bond_refined_d0.022
r_gen_planes_refined0.011
r_bond_other_d0.002
r_gen_planes_other0.002
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms10174
Nucleic Acid Atoms
Solvent Atoms291
Heterogen Atoms56

Software

Software
Software NamePurpose
REFMACrefinement
xia2data reduction
xia2data scaling
PHASERphasing