2EXE

Crystal structure of the phosphorylated CLK3


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP72771.8M (NH4)3(cit), pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
2.551.1

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 62.18α = 90
b = 110.998β = 90
c = 161.544γ = 90
Symmetry
Space GroupI 2 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCHSi(111)2005-09-03MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X10SA0.97640SLSX10SA

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (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
12.3532.8299.60.04950.049513.592375823665
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)
12.351000.34322769

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTpdb entry 1z572.3532.822375822495117199.660.226530.226530.224790.26028RANDOM50.851
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]
-5.261.953.32
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.022
r_dihedral_angle_4_deg23.117
r_dihedral_angle_3_deg16.505
r_scangle_it6.778
r_dihedral_angle_1_deg5.967
r_scbond_it4.991
r_mcangle_it2.98
r_mcbond_it1.894
r_angle_refined_deg1.235
r_angle_other_deg0.926
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.022
r_dihedral_angle_4_deg23.117
r_dihedral_angle_3_deg16.505
r_scangle_it6.778
r_dihedral_angle_1_deg5.967
r_scbond_it4.991
r_mcangle_it2.98
r_mcbond_it1.894
r_angle_refined_deg1.235
r_angle_other_deg0.926
r_mcbond_other0.472
r_symmetry_vdw_other0.283
r_nbd_refined0.21
r_symmetry_hbond_refined0.19
r_nbtor_refined0.179
r_nbd_other0.177
r_xyhbond_nbd_refined0.163
r_chiral_restr0.155
r_symmetry_vdw_refined0.131
r_nbtor_other0.088
r_bond_refined_d0.009
r_gen_planes_refined0.004
r_bond_other_d0.001
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2085
Nucleic Acid Atoms
Solvent Atoms96
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
SCALEPACKdata scaling
PHASERphasing