3C16

Complex of GS-Alpha with the Catalytic Domains of Mammalian Adenylyl Cyclase: Complex with Adenosine-5'-Triphosphate and Ca


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1AZSPDB ENTRY 1AZS

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP5.52897.5-7.8% PEG 8000, 0.5M NACL, 0.1M PHOSPHATE BUFFER, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 289K
Crystal Properties
Matthews coefficientSolvent content
2.9157.74

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 118.331α = 90
b = 133.527β = 90
c = 70.703γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315Rosenbaum-Rock high-resolution double-crystal monochromator. LN2 cooled first crystal, sagittal focusing 2nd crystal, Rosenbaum-Rock vertical focusing mirror, beam defining slits2004-03-17MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 19-ID1.0393APS19-ID

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
12.87250.1762.522557
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.8731.22.12242

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 REPLACEMENTTHROUGHOUTPDB ENTRY 1AZS2.871521380115785.920.251570.249030.29861RANDOM40.663
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]
-1.79-4.236.02
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.048
r_dihedral_angle_3_deg16.374
r_dihedral_angle_4_deg13.742
r_dihedral_angle_1_deg4.83
r_angle_refined_deg1.1
r_nbtor_refined0.302
r_metal_ion_refined0.201
r_nbd_refined0.196
r_symmetry_vdw_refined0.144
r_xyhbond_nbd_refined0.134
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.048
r_dihedral_angle_3_deg16.374
r_dihedral_angle_4_deg13.742
r_dihedral_angle_1_deg4.83
r_angle_refined_deg1.1
r_nbtor_refined0.302
r_metal_ion_refined0.201
r_nbd_refined0.196
r_symmetry_vdw_refined0.144
r_xyhbond_nbd_refined0.134
r_symmetry_hbond_refined0.126
r_chiral_restr0.07
r_bond_refined_d0.008
r_gen_planes_refined0.002
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms5637
Nucleic Acid Atoms
Solvent Atoms6
Heterogen Atoms96

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data collection
HKL-2000data reduction
HKL-2000data scaling
PHASESphasing