2EXE

Crystal structure of the phosphorylated CLK3


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1Z57pdb entry 1z57

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