2A41

Ternary complex of the WH2 Domain of WIP with Actin-DNAse I


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7293sodium formate, PEG3350, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.3948.03

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 41.8α = 90
b = 77.07β = 90
c = 222.29γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 42004-06-26MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 17-ID1.0APS17-ID

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
12.645.0896.10.08121.85.82291621267
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)
12.62.6985.40.30254.41891

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Cut-off Sigma (F)Number Reflections (All)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 1atn2.645.0822206420180108792.80.163430.160490.219RANDOM34.779
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]
0.1-0.490.39
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.867
r_dihedral_angle_4_deg23.149
r_dihedral_angle_3_deg18.62
r_dihedral_angle_1_deg6.208
r_mcangle_it1.526
r_scangle_it1.465
r_angle_refined_deg1.373
r_scbond_it0.915
r_mcbond_it0.904
r_nbtor_refined0.331
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.867
r_dihedral_angle_4_deg23.149
r_dihedral_angle_3_deg18.62
r_dihedral_angle_1_deg6.208
r_mcangle_it1.526
r_scangle_it1.465
r_angle_refined_deg1.373
r_scbond_it0.915
r_mcbond_it0.904
r_nbtor_refined0.331
r_symmetry_vdw_refined0.284
r_nbd_refined0.233
r_symmetry_hbond_refined0.206
r_xyhbond_nbd_refined0.199
r_metal_ion_refined0.134
r_chiral_restr0.088
r_bond_refined_d0.011
r_gen_planes_refined0.004
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms5200
Nucleic Acid Atoms
Solvent Atoms208
Heterogen Atoms76

Software

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