5NAU

Torpedo californica acetylcholinesterase in complex with a non-chiral donepezil-like compound 20


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP277.15MES pH 6.2, 100 mM PEG 200, 30%
Crystal Properties
Matthews coefficientSolvent content
4.0169.32

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 111.62α = 90
b = 111.62β = 90
c = 136.71γ = 120
Symmetry
Space GroupP 31 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 2M2016-07-10MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONELETTRA BEAMLINE 5.2R1.0ELETTRA5.2R

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
12.2548.3399.80.1964.7747111
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)
12.252.3799.90.861.56.4

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 REPLACEMENTTHROUGHOUT2.2548.3344654236999.50.1890.1870.228RANDOM38.09
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]
1.411.411.41-4.56
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.761
r_dihedral_angle_4_deg18.553
r_dihedral_angle_3_deg15.113
r_long_range_B_refined7.842
r_long_range_B_other7.83
r_dihedral_angle_1_deg7.042
r_scangle_other6.624
r_mcangle_it4.763
r_mcangle_other4.763
r_scbond_it4.549
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.761
r_dihedral_angle_4_deg18.553
r_dihedral_angle_3_deg15.113
r_long_range_B_refined7.842
r_long_range_B_other7.83
r_dihedral_angle_1_deg7.042
r_scangle_other6.624
r_mcangle_it4.763
r_mcangle_other4.763
r_scbond_it4.549
r_scbond_other4.548
r_mcbond_it3.277
r_mcbond_other3.272
r_angle_refined_deg1.949
r_angle_other_deg1.006
r_chiral_restr0.123
r_bond_refined_d0.02
r_gen_planes_refined0.011
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 Atoms4205
Nucleic Acid Atoms
Solvent Atoms279
Heterogen Atoms150

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
PHASERphasing