2BUJ

Crystal structure of the human Serine-threonine Kinase 16 in complex with staurosporine


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP200 NL SITTING DROP, 1.1 AMMONIUM SULFATE, 1% PEG3350, 0.1 M BIS-TRIS PH 5.0
Crystal Properties
Matthews coefficientSolvent content
4.572.3

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 104.554α = 90
b = 168.901β = 90
c = 129.729γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCHMIRRORS2005-05-23MSINGLE 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
12.664.899.30.0713.527.83354462
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)
12.62.794.30.592.295.12

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT2.664.823362617921000.1870.1850.229RANDOM34.08
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]
0.63-0.90.28
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.931
r_dihedral_angle_4_deg21.879
r_dihedral_angle_3_deg16.751
r_scangle_it7.821
r_dihedral_angle_1_deg6.142
r_scbond_it4.872
r_mcangle_it3.505
r_mcbond_it2.244
r_angle_refined_deg1.536
r_angle_other_deg0.887
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.931
r_dihedral_angle_4_deg21.879
r_dihedral_angle_3_deg16.751
r_scangle_it7.821
r_dihedral_angle_1_deg6.142
r_scbond_it4.872
r_mcangle_it3.505
r_mcbond_it2.244
r_angle_refined_deg1.536
r_angle_other_deg0.887
r_mcbond_other0.444
r_symmetry_vdw_other0.25
r_nbd_refined0.201
r_nbtor_refined0.185
r_nbd_other0.182
r_symmetry_vdw_refined0.173
r_xyhbond_nbd_refined0.162
r_symmetry_hbond_refined0.16
r_nbtor_other0.089
r_chiral_restr0.085
r_bond_refined_d0.013
r_gen_planes_refined0.005
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_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 Atoms4548
Nucleic Acid Atoms
Solvent Atoms76
Heterogen Atoms142

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
PHASERphasing