8P11

X-ray structure of acetylcholine-binding protein (AChBP) in complex with FL003044.


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1UV6 

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
2.0439.7

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 76.25α = 90
b = 120.64β = 90
c = 240.01γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS EIGER2 XE 16M2020-07-22MMAD
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I040.979499DiamondI04

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)Rrim I (All)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
11.947.3199.960.1136116.413.8174606
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)
11.91.9680.491

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 REPLACEMENTTHROUGHOUT1.947.31165856873099.980.218720.217370.24405RANDOM44.14
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]
2.26-1.58-0.68
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg29.589
r_dihedral_angle_4_deg17.004
r_dihedral_angle_3_deg12.672
r_long_range_B_refined9.193
r_long_range_B_other9.193
r_dihedral_angle_1_deg7.383
r_scangle_other6.873
r_mcangle_it5.175
r_mcangle_other5.175
r_scbond_it4.586
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg29.589
r_dihedral_angle_4_deg17.004
r_dihedral_angle_3_deg12.672
r_long_range_B_refined9.193
r_long_range_B_other9.193
r_dihedral_angle_1_deg7.383
r_scangle_other6.873
r_mcangle_it5.175
r_mcangle_other5.175
r_scbond_it4.586
r_scbond_other4.586
r_mcbond_it3.625
r_mcbond_other3.625
r_angle_refined_deg1.46
r_angle_other_deg1.271
r_chiral_restr0.06
r_bond_refined_d0.008
r_gen_planes_refined0.007
r_bond_other_d0.001
r_gen_planes_other0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms16140
Nucleic Acid Atoms
Solvent Atoms647
Heterogen Atoms72

Software

Software
Software NamePurpose
REFMACrefinement
PHASERphasing
XSCALEdata scaling
XDSdata reduction