1LP4

Crystal structure of a binary complex of the catalytic subunit of protein kinase CK2 with Mg-AMPPNP


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP8.1293PEG3350, SODIUM ACETATE, TRIS/HCL, pH 8.1, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.4249.27

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 144.075α = 90
b = 59.624β = 103.59
c = 45.642γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMACSCIENCEdouble mirrors1999-05-12MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODEENRAF-NONIUS FR5711.5418

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Sym 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
11.8654.8695.60.05425.75.2319983059826.1
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
1.861.9276.60.5522.14.32435

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 DIFFRACTIONFOURIER SYNTHESISTHROUGHOUT1.86552963396496.260.207270.206010.24374RANDOM29.22
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]
-2.55-1.490.151.69
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg15.427
r_dihedral_angle_1_deg4.092
r_scangle_it3.445
r_scbond_it2.163
r_angle_refined_deg1.545
r_mcangle_it1.523
r_mcbond_it0.858
r_angle_other_deg0.75
r_symmetry_hbond_refined0.255
r_symmetry_vdw_other0.254
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg15.427
r_dihedral_angle_1_deg4.092
r_scangle_it3.445
r_scbond_it2.163
r_angle_refined_deg1.545
r_mcangle_it1.523
r_mcbond_it0.858
r_angle_other_deg0.75
r_symmetry_hbond_refined0.255
r_symmetry_vdw_other0.254
r_nbd_refined0.24
r_xyhbond_nbd_other0.211
r_nbd_other0.209
r_xyhbond_nbd_refined0.207
r_symmetry_vdw_refined0.14
r_chiral_restr0.097
r_symmetry_hbond_other0.045
r_bond_refined_d0.015
r_gen_planes_refined0.006
r_gen_planes_other0.002
r_bond_other_d0.001
r_nbtor_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2727
Nucleic Acid Atoms
Solvent Atoms287
Heterogen Atoms33

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
REFMACrefinement