1UV6

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


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1I9BPDB ENTRY 1I9B

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
18CAPS PH 10.5, AMMONIUM SULFATE
Crystal Properties
Matthews coefficientSolvent content
2.444.2

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 140.9α = 90
b = 140.9β = 90
c = 240.412γ = 90
Symmetry
Space GroupP 43 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCD2003-05-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-4ESRFID14-4

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
12.550960.1231312.8809762.8
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)
12.52.59980.6752.85.3

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 1I9B2.51276092401596.30.2270.265RANDOM17.76
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]
0.460.46-0.92
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.874
r_scangle_it2.823
r_scbond_it1.616
r_angle_refined_deg1.46
r_mcangle_it1.19
r_angle_other_deg1.011
r_mcbond_it0.618
r_symmetry_vdw_refined0.36
r_symmetry_vdw_other0.254
r_nbd_other0.253
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.874
r_scangle_it2.823
r_scbond_it1.616
r_angle_refined_deg1.46
r_mcangle_it1.19
r_angle_other_deg1.011
r_mcbond_it0.618
r_symmetry_vdw_refined0.36
r_symmetry_vdw_other0.254
r_nbd_other0.253
r_symmetry_hbond_refined0.227
r_nbd_refined0.193
r_xyhbond_nbd_refined0.155
r_nbtor_other0.085
r_chiral_restr0.081
r_bond_refined_d0.015
r_gen_planes_refined0.006
r_gen_planes_other0.004
r_bond_other_d0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
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 Atoms16360
Nucleic Acid Atoms
Solvent Atoms98
Heterogen Atoms30

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALEPACKdata scaling
AMoREphasing