1Q83

Crystal structure of the mouse acetylcholinesterase-TZ2PA6 syn complex


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.7527725-32% PEG 600, 20 mM Hepes, pH 6.75, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
3.9668.94

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 79.743α = 90
b = 111.954β = 90
c = 226.577γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 42002-07-01MSINGLE 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 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
12.652099.80.0658.23.65965061

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 SYNTHESISTHROUGHOUT1J062.652058332120299.830.183080.182280.22145RANDOM34.489
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]
3.342.97-6.31
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.461
r_scangle_it3.331
r_scbond_it1.881
r_angle_refined_deg1.53
r_mcangle_it1.241
r_angle_other_deg1.07
r_mcbond_it0.633
r_symmetry_vdw_other0.345
r_nbd_other0.233
r_symmetry_hbond_refined0.232
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.461
r_scangle_it3.331
r_scbond_it1.881
r_angle_refined_deg1.53
r_mcangle_it1.241
r_angle_other_deg1.07
r_mcbond_it0.633
r_symmetry_vdw_other0.345
r_nbd_other0.233
r_symmetry_hbond_refined0.232
r_nbd_refined0.202
r_symmetry_vdw_refined0.187
r_xyhbond_nbd_refined0.182
r_nbtor_other0.087
r_chiral_restr0.085
r_bond_refined_d0.015
r_gen_planes_refined0.006
r_bond_other_d0.002
r_gen_planes_other0.002
r_dihedral_angle_2_deg
r_xyhbond_nbd_other
r_symmetry_hbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms8324
Nucleic Acid Atoms
Solvent Atoms273
Heterogen Atoms171

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
CCP4data scaling
CNSphasing