2C9T

Crystal Structure Of Acetylcholine Binding Protein (AChBP) From Aplysia Californica In Complex With alpha-Conotoxin ImI


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2BR8PDB ENTRY 2BR8

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1100 MM SODIUM ACETATE PH 5.5, 12.5% PEG5000 MME
Crystal Properties
Matthews coefficientSolvent content
2.957.8

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 113.211α = 90
b = 123.131β = 117.47
c = 118.749γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCD2005-06-18MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-2ESRFID14-2

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
12.2554.0799.20.0814.23.81356911.4
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)
12.252.3798.80.522.83.8

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 REPLACEMENTTHROUGHOUTPDB ENTRY 2BR82.25105.41128836681899.10.1710.1680.227RANDOM40.58
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]
0.020.050.55-0.53
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.197
r_dihedral_angle_4_deg21.928
r_dihedral_angle_3_deg15.377
r_dihedral_angle_1_deg7.469
r_scangle_it3.073
r_scbond_it2.111
r_angle_refined_deg1.595
r_mcangle_it1.296
r_mcbond_it1.1
r_angle_other_deg0.872
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.197
r_dihedral_angle_4_deg21.928
r_dihedral_angle_3_deg15.377
r_dihedral_angle_1_deg7.469
r_scangle_it3.073
r_scbond_it2.111
r_angle_refined_deg1.595
r_mcangle_it1.296
r_mcbond_it1.1
r_angle_other_deg0.872
r_symmetry_hbond_refined0.302
r_symmetry_vdw_other0.211
r_nbd_other0.198
r_nbd_refined0.196
r_xyhbond_nbd_refined0.19
r_nbtor_refined0.178
r_symmetry_vdw_refined0.13
r_chiral_restr0.089
r_nbtor_other0.089
r_bond_refined_d0.017
r_gen_planes_refined0.006
r_bond_other_d0.002
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_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms17088
Nucleic Acid Atoms
Solvent Atoms1514
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
MOLREPphasing