2C47

Structure of casein kinase 1 gamma 2


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.50.1 M NACACOD PH=6.5 20% PEG10K 0.2 M MGCL2, pH 6.50
Crystal Properties
Matthews coefficientSolvent content
359

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 93.959α = 90
b = 97.088β = 90
c = 185.914γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCH2005-09-03MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X10SASLSX10SA

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
12.446.4899.10.0711.934.0466823
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)
12.42.593.30.482.393.71

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 ID 2CSN2.45063360338399.30.2110.2080.257RANDOM57.52
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]
-2.834.57-1.74
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.159
r_dihedral_angle_4_deg21.796
r_dihedral_angle_3_deg17.093
r_scangle_it8.348
r_scbond_it6.989
r_dihedral_angle_1_deg6.417
r_mcangle_it3.544
r_mcbond_it2.211
r_angle_refined_deg1.466
r_angle_other_deg0.85
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.159
r_dihedral_angle_4_deg21.796
r_dihedral_angle_3_deg17.093
r_scangle_it8.348
r_scbond_it6.989
r_dihedral_angle_1_deg6.417
r_mcangle_it3.544
r_mcbond_it2.211
r_angle_refined_deg1.466
r_angle_other_deg0.85
r_symmetry_hbond_refined0.339
r_symmetry_vdw_other0.285
r_nbd_refined0.201
r_nbtor_refined0.185
r_nbd_other0.182
r_xyhbond_nbd_refined0.165
r_symmetry_vdw_refined0.142
r_nbtor_other0.09
r_chiral_restr0.076
r_bond_refined_d0.013
r_gen_planes_refined0.005
r_bond_other_d0.002
r_gen_planes_other0.002
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 Atoms9242
Nucleic Acid Atoms
Solvent Atoms207
Heterogen Atoms82

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XDSdata scaling
PHASERphasing