6GRO

Human CSNK1G3 bound to SB-223133


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2IZR 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP8.52770.2 M sodium/potassium tartrate, 0.1 M bis-tris-propane pH 8.5, 20% PEG3350, 10% ethylene glycol
Crystal Properties
Matthews coefficientSolvent content
2.6753.95

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 56.75α = 90
b = 56.75β = 90
c = 221.55γ = 120
Symmetry
Space GroupP 31 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS3 R CdTe 300K2012-03-03MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I030.9763DiamondI03

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
11.4549.1599.60.140.9756.24.474333
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)
11.451.48980.6172.24.2

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 REPLACEMENTTHROUGHOUT2IZR1.4547.9871316297999.380.135030.133670.16732RANDOM24.472
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]
-0.06-0.03-0.060.19
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.559
r_sphericity_free31.095
r_sphericity_bonded18.296
r_dihedral_angle_4_deg14.837
r_dihedral_angle_3_deg12.483
r_dihedral_angle_1_deg6.999
r_long_range_B_refined5.692
r_long_range_B_other5.691
r_scangle_other4.201
r_mcangle_other3.983
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.559
r_sphericity_free31.095
r_sphericity_bonded18.296
r_dihedral_angle_4_deg14.837
r_dihedral_angle_3_deg12.483
r_dihedral_angle_1_deg6.999
r_long_range_B_refined5.692
r_long_range_B_other5.691
r_scangle_other4.201
r_mcangle_other3.983
r_mcangle_it3.98
r_scbond_it3.391
r_scbond_other3.39
r_mcbond_other3.087
r_mcbond_it3.086
r_rigid_bond_restr2.291
r_angle_refined_deg1.413
r_angle_other_deg1.066
r_chiral_restr0.076
r_bond_refined_d0.009
r_gen_planes_refined0.008
r_bond_other_d0.003
r_gen_planes_other0.001
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
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2365
Nucleic Acid Atoms
Solvent Atoms365
Heterogen Atoms43

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
PHASERphasing