5OAJ

Crystal structure of mutant AChBP in complex with tropisetron (T53F, Q74R, Y110A, I135S, G162E)


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2XYS 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.5293Reservoir condition: 20% PEG3350, 0.2 M Na citrate. Protein buffer: 50 mM tris, 250 mM NaCl, pH 7.5, 5 mM tropisetron
Crystal Properties
Matthews coefficientSolvent content
2.5251.16

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 100.239α = 90
b = 137.469β = 90.79
c = 103.666γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray150PIXELDECTRIS PILATUS 6M-F2015-03-06MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I04-10.91739DiamondI04-1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (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
12.4742.6697.20.0510.98914.23.79773034.3
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.472.5197.30.270.8544.33.8

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 REPLACEMENTTHROUGHOUT2xys2.4742.6692964473897.030.174570.172840.20781RANDOM40.005
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]
-0.230.931.34-1.14
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.473
r_dihedral_angle_4_deg22.687
r_dihedral_angle_3_deg14.646
r_long_range_B_other9.782
r_long_range_B_refined9.778
r_dihedral_angle_1_deg9.113
r_scangle_other8.203
r_mcangle_other5.702
r_mcangle_it5.701
r_scbond_it5.65
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.473
r_dihedral_angle_4_deg22.687
r_dihedral_angle_3_deg14.646
r_long_range_B_other9.782
r_long_range_B_refined9.778
r_dihedral_angle_1_deg9.113
r_scangle_other8.203
r_mcangle_other5.702
r_mcangle_it5.701
r_scbond_it5.65
r_scbond_other5.648
r_mcbond_it4.031
r_mcbond_other4.028
r_angle_other_deg3.752
r_angle_refined_deg1.969
r_chiral_restr0.109
r_gen_planes_other0.028
r_bond_refined_d0.018
r_gen_planes_refined0.014
r_bond_other_d
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 Atoms16662
Nucleic Acid Atoms
Solvent Atoms541
Heterogen Atoms305

Software

Software
Software NamePurpose
REFMACrefinement
iMOSFLMdata reduction
Aimlessdata scaling
PHASERphasing