1B39

HUMAN CYCLIN-DEPENDENT KINASE 2 PHOSPHORYLATED ON THR 160


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1streak seeding7.5STREAK SEEDING FROM UNPHOSPHORYLATED CDK2 CRYSTALS, USING PHOSPHORYLATED CDK2 PROTEIN PREEQUILIBRATED AGAINST WELL SOLUTION. PROTEIN AT 10 MG/ML IN 50MM TRIS/HCL PH7.5, 50MM NACL. WELL SOLUTION OF 12-16% PEG 3350, 0.1M TRIS/HCL PH 7.5, 50MM AMMONIUM ACETATE., streak seeding
Crystal Properties
Matthews coefficientSolvent content
2.0445

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 53.42α = 90
b = 71.66β = 90
c = 72.52γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMAR scanner 345 mm plateMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONEMBL/DESY, HAMBURG BEAMLINE BW7BEMBL/DESY, HAMBURGBW7B

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
12.12096.30.124.14.415947
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)
2.12.2397.20.382

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONOTHERFREE-RUNPUBLISHED2.12015947960.20.27RANDOM 5%
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]
RMS Deviations
KeyRefinement Restraint Deviation
p_chiral_restr0.172
p_angle_d0.049
p_planar_d0.044
p_bond_d0.02
p_angle_deg
p_hb_or_metal_coord
p_mcbond_it
p_mcangle_it
p_scbond_it
p_scangle_it
RMS Deviations
KeyRefinement Restraint Deviation
p_chiral_restr0.172
p_angle_d0.049
p_planar_d0.044
p_bond_d0.02
p_angle_deg
p_hb_or_metal_coord
p_mcbond_it
p_mcangle_it
p_scbond_it
p_scangle_it
p_plane_restr
p_singtor_nbd
p_multtor_nbd
p_xhyhbond_nbd
p_xyhbond_nbd
p_planar_tor
p_staggered_tor
p_orthonormal_tor
p_transverse_tor
p_special_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2338
Nucleic Acid Atoms
Solvent Atoms145
Heterogen Atoms32

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
CCP4data scaling