X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7.429310mg/ml CDK2 10% V/V PEG3350, 50 mM HEPES/NAOH, 50 mM NA/K PHOSPHATE, pH 7.5.
Crystal Properties
Matthews coefficientSolvent content
1.9135.77

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 52.66α = 90
b = 71.15β = 90
c = 71.15γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray93PIXELDECTRIS PILATUS 6M2016-05-07MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I020.978DiamondI02

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)CC (Half)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
11.371.151000.1240.983.27.166489
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.31.3299.90.290.46.8

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 DIFFRACTIONTHROUGHOUT1.350.3663074334199.970.190280.18850.22597RANDOM24.36
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]
-0.20.82-0.63
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.387
r_dihedral_angle_4_deg15.111
r_dihedral_angle_3_deg14.077
r_long_range_B_refined7.235
r_long_range_B_other7.233
r_dihedral_angle_1_deg5.55
r_scangle_other5.014
r_scbond_it3.273
r_mcangle_it3.272
r_mcangle_other3.271
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.387
r_dihedral_angle_4_deg15.111
r_dihedral_angle_3_deg14.077
r_long_range_B_refined7.235
r_long_range_B_other7.233
r_dihedral_angle_1_deg5.55
r_scangle_other5.014
r_scbond_it3.273
r_mcangle_it3.272
r_mcangle_other3.271
r_scbond_other3.271
r_mcbond_it2.178
r_mcbond_other2.143
r_angle_refined_deg1.961
r_angle_other_deg1.057
r_chiral_restr0.13
r_bond_refined_d0.02
r_gen_planes_refined0.011
r_bond_other_d0.003
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 Atoms2364
Nucleic Acid Atoms
Solvent Atoms343
Heterogen Atoms27

Software

Software
Software NamePurpose
REFMACrefinement
xia2data reduction
Aimlessdata scaling
PHASERphasing