2HA6

Crystal structure of mutant S203A of mouse acetylcholinesterase complexed with succinylcholine


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
4.1370.24

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 78.983α = 90
b = 109.825β = 90
c = 227.933γ = 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
12.253095.30.05714.33.89356051.3
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)
12.252.3568.30.5132.93.1

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 SYNTHESISTHROUGHOUT1J062.253087759180594.890.177650.177210.19832RANDOM47.036
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]
2.73.43-6.12
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.54
r_dihedral_angle_4_deg18.875
r_dihedral_angle_3_deg15.246
r_dihedral_angle_1_deg6.487
r_scangle_it2.705
r_scbond_it1.737
r_angle_refined_deg1.374
r_mcangle_it1.141
r_angle_other_deg0.948
r_mcbond_it0.766
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.54
r_dihedral_angle_4_deg18.875
r_dihedral_angle_3_deg15.246
r_dihedral_angle_1_deg6.487
r_scangle_it2.705
r_scbond_it1.737
r_angle_refined_deg1.374
r_mcangle_it1.141
r_angle_other_deg0.948
r_mcbond_it0.766
r_symmetry_vdw_other0.314
r_nbd_refined0.203
r_nbd_other0.203
r_mcbond_other0.199
r_symmetry_hbond_refined0.196
r_nbtor_refined0.183
r_xyhbond_nbd_refined0.15
r_symmetry_vdw_refined0.112
r_nbtor_other0.088
r_chiral_restr0.081
r_bond_refined_d0.013
r_gen_planes_refined0.005
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 Atoms8333
Nucleic Acid Atoms
Solvent Atoms624
Heterogen Atoms103

Software

Software
Software NamePurpose
REFMACrefinement
ADSCdata collection
DENZOdata reduction
SCALEPACKdata scaling