5BWB

ACETYLCHOLINESTERASE (E.C. 3.1.1.7) FROM TORPEDO CALIFORNICA IN COMPLEX WITH THE BIS-IMIDAZOLIUM OXIME 2BIM-7


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2ACE 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP5.7277Drop solution contained 36% PEG 200, 0.2 M MES buffer pH 5.7, 20 mM 2BIM-7. Reservoir solution contained 35% PEG 200.
Crystal Properties
Matthews coefficientSolvent content
4.1170.07

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 112.303α = 90
b = 112.303β = 90
c = 137.114γ = 120
Symmetry
Space GroupP 31 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDBRUKER SMART 60002009-12-18MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODEBRUKER AXS MICROSTAR1.54

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Sym 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
12.5756.151000.124517.1813.5832414
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)
12.572.661000.40655.5913.6

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 REPLACEMENTTHROUGHOUT2ACE2.5756.1529650158096.430.210320.208630.24197RANDOM33.291
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]
1.110.561.11-3.6
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.76
r_dihedral_angle_3_deg14.4
r_dihedral_angle_4_deg13.094
r_dihedral_angle_1_deg5.565
r_angle_other_deg3.692
r_long_range_B_refined2.971
r_long_range_B_other2.784
r_angle_refined_deg2.169
r_scangle_other1.361
r_mcangle_it1.188
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.76
r_dihedral_angle_3_deg14.4
r_dihedral_angle_4_deg13.094
r_dihedral_angle_1_deg5.565
r_angle_other_deg3.692
r_long_range_B_refined2.971
r_long_range_B_other2.784
r_angle_refined_deg2.169
r_scangle_other1.361
r_mcangle_it1.188
r_mcangle_other1.188
r_scbond_it0.844
r_scbond_other0.843
r_mcbond_it0.75
r_mcbond_other0.748
r_chiral_restr0.187
r_gen_planes_refined0.014
r_bond_refined_d0.009
r_gen_planes_other0.008
r_bond_other_d
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 Atoms4245
Nucleic Acid Atoms
Solvent Atoms207
Heterogen Atoms63

Software

Software
Software NamePurpose
REFMACrefinement
SAINTdata reduction
SADABSdata scaling
AMoREphasing