2YCY | pdb_00002ycy

TURKEY BETA1 ADRENERGIC RECEPTOR WITH STABILISING MUTATIONS AND BOUND ANTAGONIST CYANOPINDOLOL


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2VT4PDB ENTRY 2VT4

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.2pH 7.2
Crystal Properties
Matthews coefficientSolvent content
3.0459.47

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 184.76α = 90
b = 56.161β = 111.27
c = 89.778γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2007-07-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X06SASLSX06SA

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
13.1547.5830.146.52.512442236.9
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)
13.153.29530.3521.7

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 ENTRY 2VT43.1547.51118416011000.255360.25350.24960.291740.2884RANDOM58.34
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]
-3.311.43-4.238.57
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg25.273
r_dihedral_angle_3_deg11.999
r_dihedral_angle_4_deg8.439
r_scangle_it8.024
r_scbond_it4.985
r_dihedral_angle_1_deg3.752
r_mcangle_it3.335
r_mcbond_it1.791
r_angle_refined_deg1.002
r_angle_other_deg0.849
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg25.273
r_dihedral_angle_3_deg11.999
r_dihedral_angle_4_deg8.439
r_scangle_it8.024
r_scbond_it4.985
r_dihedral_angle_1_deg3.752
r_mcangle_it3.335
r_mcbond_it1.791
r_angle_refined_deg1.002
r_angle_other_deg0.849
r_mcbond_other0.285
r_chiral_restr0.048
r_bond_refined_d0.011
r_bond_other_d0.011
r_gen_planes_refined0.003
r_gen_planes_other0.002
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_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 Atoms4622
Nucleic Acid Atoms
Solvent Atoms3
Heterogen Atoms143

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
PHASERphasing