5BWC

ACETYLCHOLINESTERASE (E.C. 3.1.1.7) FROM TORPEDO CALIFORNICA IN COMPLEX WITH THE BIS-PYRIDINIUM OXIME ORTHO-7


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP277Drop solution contained 36% PEG 200, 0.2 M MES pH 5.8, 20 mM Ortho-7. Reservoir solution contained 35% PEG 200.
Crystal Properties
Matthews coefficientSolvent content
4.170.04

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 112.152α = 90
b = 112.152β = 90
c = 137.328γ = 120
Symmetry
Space GroupP 31 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDBRUKER SMART 60002007-06-19MSINGLE 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
12.4528.0499.90.18849.318.8537229
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)
12.452.541000.45684.057.83

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 REPLACEMENTTHROUGHOUT2ACE2.4528.0434919183398.70.242690.241460.26641RANDOM20.766
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]
-0.01
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.337
r_dihedral_angle_4_deg15.562
r_dihedral_angle_3_deg14.05
r_dihedral_angle_1_deg6.193
r_angle_other_deg3.62
r_long_range_B_refined2.778
r_long_range_B_other2.752
r_mcangle_it1.468
r_mcangle_other1.468
r_scangle_other1.449
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.337
r_dihedral_angle_4_deg15.562
r_dihedral_angle_3_deg14.05
r_dihedral_angle_1_deg6.193
r_angle_other_deg3.62
r_long_range_B_refined2.778
r_long_range_B_other2.752
r_mcangle_it1.468
r_mcangle_other1.468
r_scangle_other1.449
r_angle_refined_deg1.289
r_mcbond_it0.83
r_mcbond_other0.829
r_scbond_it0.815
r_scbond_other0.815
r_chiral_restr0.081
r_bond_refined_d0.008
r_gen_planes_other0.006
r_gen_planes_refined0.005
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 Atoms4244
Nucleic Acid Atoms
Solvent Atoms114
Heterogen Atoms53

Software

Software
Software NamePurpose
REFMACrefinement
SAINTdata reduction
SADABSdata scaling
AMoREphasing