2DRM

Acanthamoeba myosin I SH3 domain bound to Acan125


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP5.2280pH 5.2, VAPOR DIFFUSION, HANGING DROP, temperature 280K
Crystal Properties
Matthews coefficientSolvent content
27.74

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 29.969α = 90.28
b = 37.861β = 90.11
c = 44.506γ = 90.64
Symmetry
Space GroupP 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100 MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE BM30A0.86ESRFBM30A

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
11.292589.40.0216.644074
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.291.353.3675

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)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 REPLACEMENTTHROUGHOUT2DRK1.3523.6437379197791.60.190.186780.185750.20626RANDOM11.678
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]
0.11-0.02-0.1-0.64-0.020.53
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.784
r_scangle_it2.433
r_scbond_it1.63
r_angle_refined_deg1.204
r_mcangle_it1.176
r_angle_other_deg0.767
r_mcbond_it0.655
r_symmetry_vdw_other0.286
r_nbd_other0.258
r_nbd_refined0.229
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.784
r_scangle_it2.433
r_scbond_it1.63
r_angle_refined_deg1.204
r_mcangle_it1.176
r_angle_other_deg0.767
r_mcbond_it0.655
r_symmetry_vdw_other0.286
r_nbd_other0.258
r_nbd_refined0.229
r_symmetry_vdw_refined0.164
r_xyhbond_nbd_refined0.138
r_symmetry_hbond_refined0.109
r_nbtor_other0.089
r_chiral_restr0.068
r_bond_refined_d0.01
r_gen_planes_refined0.004
r_bond_other_d0.003
r_gen_planes_other0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2075
Nucleic Acid Atoms
Solvent Atoms269
Heterogen Atoms64

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
REFMACrefinement
PDB_EXTRACTdata extraction
AMoREphasing