2IZT

Structure of casein kinase gamma 3 in complex with inhibitor


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2CHLPDB ENTRY 2CHL

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
180.05 M CACL2, 20% PEG6000, 10% ETHYLENE GLYCOL, 0.10 M TRIS PH=8.0, pH 8.00
Crystal Properties
Matthews coefficientSolvent content
2.551

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 56.433α = 90
b = 56.433β = 90
c = 220.266γ = 120
Symmetry
Space GroupP 31 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU IMAGE PLATE2006-04-10MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU FR-E

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
1232.7930.0910.94.326655
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)
122.187.60.362.42.5

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 2CHL229.3524862133391.70.2250.2220.277RANDOM10.38
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]
-0.06-0.03-0.060.1
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.143
r_dihedral_angle_4_deg16.595
r_dihedral_angle_3_deg15.704
r_dihedral_angle_1_deg7.142
r_scangle_it6.39
r_scbond_it5.131
r_mcangle_it3.042
r_mcbond_it2.15
r_angle_refined_deg1.527
r_angle_other_deg0.981
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.143
r_dihedral_angle_4_deg16.595
r_dihedral_angle_3_deg15.704
r_dihedral_angle_1_deg7.142
r_scangle_it6.39
r_scbond_it5.131
r_mcangle_it3.042
r_mcbond_it2.15
r_angle_refined_deg1.527
r_angle_other_deg0.981
r_symmetry_vdw_other0.249
r_nbd_other0.207
r_symmetry_hbond_refined0.2
r_nbd_refined0.199
r_nbtor_refined0.189
r_xyhbond_nbd_refined0.189
r_symmetry_vdw_refined0.158
r_nbtor_other0.089
r_chiral_restr0.084
r_bond_refined_d0.014
r_gen_planes_refined0.007
r_gen_planes_other0.007
r_bond_other_d0.002
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_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 Atoms2422
Nucleic Acid Atoms
Solvent Atoms246
Heterogen Atoms23

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XDSdata scaling
PHASERphasing