3MN5

Structures of actin-bound WH2 domains of Spire and the implication for filament nucleation


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1NWK 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP5.92770.2 Magnesium formate pH 5.9 20% PEG 3350 , VAPOR DIFFUSION, SITTING DROP, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
2.1643.06

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 52.96α = 90
b = 71.81β = 90
c = 100.72γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray90CCDMAR CCD 165 mmLN2 cooled fixed-exit Si(111) monochromator2009-09-20MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X10SA0.9801SLSX10SA

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
11.550790.049622904920922
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)
1.51.638.10.2034.4

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 REPLACEMENTTHROUGHOUT1NWK1.539.2546688251179.040.173860.171640.216RANDOM19.832
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]
-0.34-0.060.4
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.952
r_dihedral_angle_4_deg21.669
r_dihedral_angle_3_deg15.76
r_dihedral_angle_1_deg11.942
r_scangle_it5.606
r_scbond_it3.628
r_angle_refined_deg2.403
r_mcangle_it2.389
r_mcbond_it1.459
r_chiral_restr0.382
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.952
r_dihedral_angle_4_deg21.669
r_dihedral_angle_3_deg15.76
r_dihedral_angle_1_deg11.942
r_scangle_it5.606
r_scbond_it3.628
r_angle_refined_deg2.403
r_mcangle_it2.389
r_mcbond_it1.459
r_chiral_restr0.382
r_bond_refined_d0.027
r_gen_planes_refined0.015
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2870
Nucleic Acid Atoms
Solvent Atoms489
Heterogen Atoms59

Software

Software
Software NamePurpose
MAR345data collection
MOLREPphasing
REFMACrefinement
XDSdata reduction
XSCALEdata scaling