4ZUD | pdb_00004zud

Crystal Structure of Human Angiotensin Receptor in Complex with Inverse Agonist Olmesartan at 2.8A resolution.


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 4YAYPDB 4YAY

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1LIPIDIC CUBIC PHASE5293100 mM sodium citrate, pH 5.0, 400 mM KH2PO4, 25% (v/v) PEG400, and 6% (v/v) DMSO
Crystal Properties
Matthews coefficientSolvent content
2.957.54

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 41.2α = 90
b = 41.2β = 90
c = 251.16γ = 120
Symmetry
Space GroupP 32

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELPSI PILATUS 6M2014-12-31MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 23-ID-D1.0330APS23-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
12.835.68940.05411.052.3611028
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)
12.82.8785.30.7581.172.09

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-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB 4YAY2.835.681047255593.960.195880.193830.20.23450.24RANDOM84.956
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]
28.3528.35-56.69
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.193
r_dihedral_angle_3_deg15.165
r_dihedral_angle_4_deg11.716
r_dihedral_angle_1_deg5.909
r_long_range_B_refined4.431
r_long_range_B_other4.43
r_mcangle_it2.658
r_mcangle_other2.657
r_scangle_other1.895
r_mcbond_it1.525
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.193
r_dihedral_angle_3_deg15.165
r_dihedral_angle_4_deg11.716
r_dihedral_angle_1_deg5.909
r_long_range_B_refined4.431
r_long_range_B_other4.43
r_mcangle_it2.658
r_mcangle_other2.657
r_scangle_other1.895
r_mcbond_it1.525
r_mcbond_other1.525
r_angle_refined_deg1.133
r_scbond_it1.087
r_scbond_other1.087
r_angle_other_deg0.959
r_chiral_restr0.059
r_bond_refined_d0.009
r_gen_planes_refined0.005
r_bond_other_d0.002
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 Atoms2918
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms33

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
PHASERphasing