2J0I

CRYSTAL STRUCTURE OF THE HUMAN P21-ACTIVATED KINASE 4


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP277150 UL SITTING DROPS, 4DEG, 0.2M K3(CIT), 0.1M BIS-TRIS PROPANE PH 6.5, 20% PEG3350, 10% ETHYLENE GLYCOL
Crystal Properties
Matthews coefficientSolvent content
2.6753.9

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 63.514α = 90
b = 63.514β = 90
c = 178.478γ = 90
Symmetry
Space GroupP 41 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCHMIRRORS2006-06-16MSINGLE 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
11.643.5599.90.0913.347.33492773
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)
11.61.799.50.43.624.2

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 REPLACEMENTTHROUGHOUTPDB ENTRY 2CDZ1.643.56463012460990.1740.1720.215RANDOM19.95
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]
0.280.28-0.55
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.84
r_dihedral_angle_4_deg19.997
r_dihedral_angle_3_deg11.338
r_scangle_it7.346
r_scbond_it5.795
r_dihedral_angle_1_deg5.219
r_mcangle_it5.218
r_mcbond_it4.416
r_angle_refined_deg1.147
r_angle_other_deg0.895
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.84
r_dihedral_angle_4_deg19.997
r_dihedral_angle_3_deg11.338
r_scangle_it7.346
r_scbond_it5.795
r_dihedral_angle_1_deg5.219
r_mcangle_it5.218
r_mcbond_it4.416
r_angle_refined_deg1.147
r_angle_other_deg0.895
r_symmetry_vdw_other0.287
r_nbd_refined0.199
r_nbd_other0.19
r_nbtor_refined0.165
r_symmetry_hbond_refined0.143
r_xyhbond_nbd_refined0.117
r_symmetry_vdw_refined0.098
r_nbtor_other0.082
r_chiral_restr0.069
r_bond_refined_d0.008
r_gen_planes_refined0.003
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_mcbond_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 Atoms2255
Nucleic Acid Atoms
Solvent Atoms205
Heterogen Atoms16

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
PHASERphasing