2HA0

Crystal structure of mouse acetylcholinesterase complexed with 4-ketoamyltrimethylammonium


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1J06 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP27725-32% PEG550 MME or PEG600, 60-100mM HEPES or Na acetate, pH 6.5-8.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
4.270.72

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 79.228α = 90
b = 111.795β = 90
c = 226.94γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 2102003-04-10MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-10.933ESRFID14-1

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
12.2301000.06511.93.410264141.1

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 DIFFRACTIONFOURIER SYNTHESISTHROUGHOUT1J062.230989442015990.183190.182490.21871RANDOM45.352
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]
32.77-5.78
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.959
r_dihedral_angle_4_deg17.24
r_dihedral_angle_3_deg14.972
r_dihedral_angle_1_deg6.373
r_scangle_it2.481
r_scbond_it1.491
r_angle_refined_deg1.28
r_mcangle_it1.018
r_angle_other_deg0.956
r_mcbond_it0.583
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.959
r_dihedral_angle_4_deg17.24
r_dihedral_angle_3_deg14.972
r_dihedral_angle_1_deg6.373
r_scangle_it2.481
r_scbond_it1.491
r_angle_refined_deg1.28
r_mcangle_it1.018
r_angle_other_deg0.956
r_mcbond_it0.583
r_metal_ion_refined0.319
r_symmetry_vdw_other0.301
r_nbd_refined0.2
r_nbd_other0.193
r_nbtor_refined0.178
r_xyhbond_nbd_refined0.169
r_symmetry_hbond_refined0.153
r_mcbond_other0.107
r_chiral_restr0.097
r_nbtor_other0.086
r_symmetry_vdw_refined0.084
r_bond_refined_d0.01
r_gen_planes_refined0.004
r_bond_other_d0.001
r_gen_planes_other0.001
r_xyhbond_nbd_other
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms8358
Nucleic Acid Atoms
Solvent Atoms632
Heterogen Atoms125

Software

Software
Software NamePurpose
REFMACrefinement
ADSCdata collection
DENZOdata reduction
SCALEPACKdata scaling