5NUU

Torpedo californica acetylcholinesterase in complex with a chlorotacrine-tryptophan hybrid inhibitor


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP277.15MES 100 mM, pH 6.2 PEG200 30%
Crystal Properties
Matthews coefficientSolvent content
4.0569.65

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 111.87α = 90
b = 111.87β = 90
c = 137.591γ = 120
Symmetry
Space GroupP 31 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 2M2016-01-23MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONELETTRA BEAMLINE 5.2R1ELETTRA5.2R

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
12.548.491000.2247.61035012
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)
12.52.61002.5729.8

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 REPLACEMENTTHROUGHOUT5E4T2.548.4933080165499.60.1910.1880.246RANDOM51.32
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]
1.051.051.05-3.42
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.103
r_dihedral_angle_3_deg15.913
r_dihedral_angle_4_deg15.559
r_long_range_B_refined9.614
r_long_range_B_other9.512
r_scangle_other8.247
r_dihedral_angle_1_deg7.125
r_mcangle_other5.909
r_mcangle_it5.908
r_scbond_it5.472
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.103
r_dihedral_angle_3_deg15.913
r_dihedral_angle_4_deg15.559
r_long_range_B_refined9.614
r_long_range_B_other9.512
r_scangle_other8.247
r_dihedral_angle_1_deg7.125
r_mcangle_other5.909
r_mcangle_it5.908
r_scbond_it5.472
r_scbond_other5.472
r_mcbond_it4.059
r_mcbond_other4.055
r_angle_refined_deg1.901
r_angle_other_deg0.963
r_chiral_restr0.108
r_bond_refined_d0.016
r_gen_planes_refined0.009
r_bond_other_d0.003
r_gen_planes_other0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4210
Nucleic Acid Atoms
Solvent Atoms185
Heterogen Atoms161

Software

Software
Software NamePurpose
REFMACrefinement
iMOSFLMdata reduction
Aimlessdata scaling
PHASERphasing