7NDV

X-ray structure of acetylcholine-binding protein (AChBP) in complex with FL001888.


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP293PEG3350 3% Ammonium sulphate 1.8M HEPES buffer 0.1M, pH 7.75
Crystal Properties
Matthews coefficientSolvent content
2.0640.17

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 76.68α = 90
b = 121.27β = 90
c = 239.3γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS EIGER X 16M2020-04-04MMAD
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONMAX IV BEAMLINE BioMAX0.976238MAX IVBioMAX

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)CC (Half)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
11.7501000.99914.0513.67244709
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.71.70.413

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 REPLACEMENTTHROUGHOUT1UW61.748.272324731223699.970.206440.205030.23314RANDOM39.309
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]
2.03-1.12-0.91
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg27.1
r_dihedral_angle_4_deg17.155
r_dihedral_angle_3_deg11.937
r_long_range_B_refined9.146
r_long_range_B_other9.138
r_dihedral_angle_1_deg7.441
r_scangle_other7.183
r_scbond_it4.799
r_scbond_other4.79
r_mcangle_it4.784
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg27.1
r_dihedral_angle_4_deg17.155
r_dihedral_angle_3_deg11.937
r_long_range_B_refined9.146
r_long_range_B_other9.138
r_dihedral_angle_1_deg7.441
r_scangle_other7.183
r_scbond_it4.799
r_scbond_other4.79
r_mcangle_it4.784
r_mcangle_other4.784
r_mcbond_it3.489
r_mcbond_other3.483
r_angle_refined_deg1.612
r_angle_other_deg1.349
r_chiral_restr0.069
r_bond_refined_d0.009
r_gen_planes_refined0.008
r_gen_planes_other0.001
r_bond_other_d0.001
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_scangle_it
r_metal_ion_refined
r_metal_ion_other
r_sphericity_bonded
r_rigid_bond_restr
r_sphericity_free
r_symmetry_vdw_refined
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms16304
Nucleic Acid Atoms
Solvent Atoms1118
Heterogen Atoms243

Software

Software
Software NamePurpose
REFMACrefinement
PHASERphasing
XSCALEdata scaling
XDSdata reduction