2CHL

Structure of casein kinase 1 gamma 3


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2C47PDB ENTRY 2C47

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
11.0 M LI2SO4, 0.5 M TMAO
Crystal Properties
Matthews coefficientSolvent content
2.551

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 55.802α = 90
b = 55.802β = 90
c = 219.707γ = 120
Symmetry
Space GroupP 31 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU IMAGE PLATE2006-02-25MSINGLE 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
11.9532.5198.20.114.498.729588
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)
11.952.0588.50.511.73.82

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 2C471.955028033149098.20.1860.1830.234RANDOM19.57
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]
0.540.270.54-0.8
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.959
r_dihedral_angle_4_deg19.43
r_dihedral_angle_3_deg14.532
r_scangle_it9.155
r_scbond_it7.734
r_dihedral_angle_1_deg7.109
r_mcangle_it4.843
r_mcbond_it3.914
r_angle_refined_deg1.597
r_angle_other_deg0.968
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.959
r_dihedral_angle_4_deg19.43
r_dihedral_angle_3_deg14.532
r_scangle_it9.155
r_scbond_it7.734
r_dihedral_angle_1_deg7.109
r_mcangle_it4.843
r_mcbond_it3.914
r_angle_refined_deg1.597
r_angle_other_deg0.968
r_symmetry_vdw_other0.258
r_nbd_other0.204
r_nbtor_refined0.187
r_xyhbond_nbd_refined0.187
r_nbd_refined0.186
r_symmetry_hbond_refined0.173
r_symmetry_vdw_refined0.155
r_nbtor_other0.088
r_chiral_restr0.085
r_bond_refined_d0.015
r_gen_planes_refined0.006
r_bond_other_d0.002
r_gen_planes_other0.001
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 Atoms2419
Nucleic Acid Atoms
Solvent Atoms260
Heterogen Atoms53

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XDSdata scaling
PHASERphasing