2Q97

Complex of mammalian actin with toxofilin from toxoplasma gondii


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION4.62778% PEG 4000, 10% GLYCEROL, 0.1M SODIUM ACETATE, pH 4.6, VAPOR DIFFUSION, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
2.3848.33

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 54.523α = 90
b = 54.523β = 90
c = 363.1γ = 90
Symmetry
Space GroupP 41 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 210MIRROR2006-01-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONCHESS BEAMLINE A10.97950CHESSA1

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
12.5501000.0910.09138.634.3191981919858.75
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.52.541000.2680.2681427.6969

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 2A3Z2.5501919819102103499.50.231390.231390.229210.28429RANDOM52.01
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]
1.581.58-3.15
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.811
r_dihedral_angle_3_deg18.348
r_dihedral_angle_4_deg16.267
r_dihedral_angle_1_deg5.669
r_scangle_it2.357
r_scbond_it1.497
r_angle_refined_deg1.305
r_mcangle_it1.117
r_mcbond_it0.646
r_nbtor_refined0.31
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.811
r_dihedral_angle_3_deg18.348
r_dihedral_angle_4_deg16.267
r_dihedral_angle_1_deg5.669
r_scangle_it2.357
r_scbond_it1.497
r_angle_refined_deg1.305
r_mcangle_it1.117
r_mcbond_it0.646
r_nbtor_refined0.31
r_symmetry_vdw_refined0.285
r_nbd_refined0.228
r_symmetry_hbond_refined0.215
r_xyhbond_nbd_refined0.182
r_metal_ion_refined0.143
r_chiral_restr0.09
r_bond_refined_d0.01
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 Atoms3642
Nucleic Acid Atoms
Solvent Atoms83
Heterogen Atoms32

Software

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