6H7N

ACTIVATED TURKEY BETA1 ADRENOCEPTOR WITH BOUND PARTIAL AGONIST XAMOTEROL AND NANOBODY Nb6B9


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7.52910.1 M Hepes-NaOH pH7.5 and 21-24% PEG1500
Crystal Properties
Matthews coefficientSolvent content
3.8568.05

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 116.41α = 90
b = 121.533β = 90
c = 130.247γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS3 2M2015-09-25MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID23-20.873ESRFID23-2

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
12.541.51005.411.964594
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.52.56

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 REPLACEMENTTHROUGHOUT3P0G, 2H6X2.541.534374182156.080.248620.247620.26631RANDOM60.682
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]
-0.210.31-0.09
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.474
r_dihedral_angle_4_deg16.557
r_dihedral_angle_3_deg12.904
r_long_range_B_refined6.189
r_long_range_B_other6.189
r_dihedral_angle_1_deg4.848
r_mcangle_it4.199
r_mcangle_other4.199
r_scangle_other3.613
r_mcbond_it2.434
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.474
r_dihedral_angle_4_deg16.557
r_dihedral_angle_3_deg12.904
r_long_range_B_refined6.189
r_long_range_B_other6.189
r_dihedral_angle_1_deg4.848
r_mcangle_it4.199
r_mcangle_other4.199
r_scangle_other3.613
r_mcbond_it2.434
r_mcbond_other2.434
r_scbond_it2.032
r_scbond_other2.032
r_angle_refined_deg1.193
r_angle_other_deg0.867
r_chiral_restr0.059
r_bond_refined_d0.008
r_gen_planes_refined0.004
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 Atoms8016
Nucleic Acid Atoms
Solvent Atoms25
Heterogen Atoms170

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
Aimlessdata scaling
PHASERphasing