2HA5

Crystal structure of mutant S203A of acetylcholinesterase complexed with acetylthiocholine


X-RAY DIFFRACTION

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
4.1170.05

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 78.477α = 90
b = 109.837β = 90
c = 227.885γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 2102004-03-05MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-40.975ESRFID14-4

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
12.153096.90.062133.810129335.1
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)
12.152.2596.90.3833.43.1

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 SYNTHESISTHROUGHOUT1J062.153098802206296.590.177440.176810.20982RANDOM43.96
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]
2.933.07-5.99
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.743
r_dihedral_angle_4_deg16.957
r_dihedral_angle_3_deg14.339
r_dihedral_angle_1_deg6.198
r_scangle_it2.321
r_scbond_it1.452
r_angle_refined_deg1.231
r_mcangle_it0.937
r_angle_other_deg0.913
r_mcbond_it0.636
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.743
r_dihedral_angle_4_deg16.957
r_dihedral_angle_3_deg14.339
r_dihedral_angle_1_deg6.198
r_scangle_it2.321
r_scbond_it1.452
r_angle_refined_deg1.231
r_mcangle_it0.937
r_angle_other_deg0.913
r_mcbond_it0.636
r_symmetry_vdw_other0.25
r_nbd_refined0.199
r_nbd_other0.195
r_nbtor_refined0.178
r_xyhbond_nbd_refined0.164
r_symmetry_hbond_refined0.154
r_symmetry_vdw_refined0.124
r_mcbond_other0.111
r_nbtor_other0.084
r_chiral_restr0.074
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_refined
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 Atoms8334
Nucleic Acid Atoms
Solvent Atoms886
Heterogen Atoms143

Software

Software
Software NamePurpose
REFMACrefinement
ADSCdata collection
DENZOdata reduction
SCALEPACKdata scaling