8PWN

Structure of A2A adenosine receptor A2AR-StaR2-bRIL, solved at wavelength 2.75 A


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1LIPIDIC CUBIC PHASE2930.1 M TRI-SODIUM CITRATE PH 5.3-5.4, 0.05 M SODIUM THIOCYANATE, 29-32% PEG400, 2%(V/V) 2,5-HEXANEDIOL
Crystal Properties
Matthews coefficientSolvent content
2.5752.07

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 39.31α = 90
b = 179.64β = 90
c = 139.54γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray80PIXELDECTRIS PILATUS 12M2019-10-31MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I232.7552DiamondI23

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
12.489.8299.970.99918.6347.118936
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)
12.42.4860.518

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 DIFFRACTIONSADTHROUGHOUT2.489.8218936103299.960.224340.222380.26077RANDOM57.346
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]
-0.82-1.362.18
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.28
r_dihedral_angle_3_deg15.288
r_dihedral_angle_4_deg14.934
r_long_range_B_refined7.559
r_long_range_B_other7.559
r_scangle_other5.516
r_dihedral_angle_1_deg5.143
r_mcangle_it4.55
r_mcangle_other4.549
r_scbond_it3.492
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.28
r_dihedral_angle_3_deg15.288
r_dihedral_angle_4_deg14.934
r_long_range_B_refined7.559
r_long_range_B_other7.559
r_scangle_other5.516
r_dihedral_angle_1_deg5.143
r_mcangle_it4.55
r_mcangle_other4.549
r_scbond_it3.492
r_scbond_other3.491
r_mcbond_other3.015
r_mcbond_it3.014
r_angle_other_deg1.406
r_angle_refined_deg1.206
r_chiral_restr0.078
r_bond_refined_d0.008
r_gen_planes_refined0.006
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 Atoms3007
Nucleic Acid Atoms
Solvent Atoms26
Heterogen Atoms288

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
Aimlessdata scaling
HKL2Mapphasing