3QAK

Agonist bound structure of the human adenosine A2a receptor


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1LIPIDIC CUBIC PHASE5293PEG400 30%v/v, MgCl2 200mM, pH 5.0, Lipidic cubic phase, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.9458.11

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 47.836α = 90
b = 78.944β = 100.54
c = 86.579γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-rayCCDMARMOSAIC 300 mm CCD2010-12-16MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 23-ID-D1.0332APS23-ID-D

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
12.7129.61980.12914.66.2167131.2
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)
12.72.891.30.7151.83.6

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 REPLACEMENTTHROUGHOUT2.7129.611577084096.350.219930.217080.27308RANDOM52.604
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]
-0.17-0.684.24-4.31
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.364
r_dihedral_angle_4_deg20.838
r_dihedral_angle_3_deg18.956
r_dihedral_angle_1_deg5.728
r_scangle_it2.174
r_scbond_it1.277
r_angle_refined_deg1.265
r_angle_other_deg0.884
r_mcangle_it0.854
r_mcbond_it0.431
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.364
r_dihedral_angle_4_deg20.838
r_dihedral_angle_3_deg18.956
r_dihedral_angle_1_deg5.728
r_scangle_it2.174
r_scbond_it1.277
r_angle_refined_deg1.265
r_angle_other_deg0.884
r_mcangle_it0.854
r_mcbond_it0.431
r_chiral_restr0.068
r_mcbond_other0.067
r_bond_refined_d0.011
r_gen_planes_refined0.005
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3480
Nucleic Acid Atoms
Solvent Atoms6
Heterogen Atoms82

Software

Software
Software NamePurpose
HKL-2000data collection
PHASERphasing
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling