4DG2

Crystal structure of myristoylated WT catalytic subunit of cAMP-dependent protein kinase in complex with SP20


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
18277.15Mother liquor: 6% MPD Protein solution: 50 mM Bicine, 150 mM Ammonium Acetate, 10 mM DTT, 8-10 mg/mL 9% MeOH, 1:1 protein:mother liquor, VAPOR DIFFUSION, HANGING DROP, temperature 277.15K, pH 8.0
Crystal Properties
Matthews coefficientSolvent content
2.6553.58

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 48.48α = 90
b = 79.63β = 90
c = 117.89γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 3152011-04-17MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONALS BEAMLINE 8.2.1ALS8.2.1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Sym 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
1239.382.60.07325942
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
122.1180.50.2685.96.4

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 REPLACEMENTTHROUGHOUT239.324598131081.80.1930.1920.211RANDOM22.35
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]
1.390.06-1.44
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.823
r_dihedral_angle_4_deg17.499
r_dihedral_angle_3_deg12.802
r_dihedral_angle_1_deg4.383
r_scangle_it1.022
r_angle_refined_deg0.866
r_scbond_it0.598
r_mcangle_it0.446
r_mcbond_it0.232
r_chiral_restr0.062
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.823
r_dihedral_angle_4_deg17.499
r_dihedral_angle_3_deg12.802
r_dihedral_angle_1_deg4.383
r_scangle_it1.022
r_angle_refined_deg0.866
r_scbond_it0.598
r_mcangle_it0.446
r_mcbond_it0.232
r_chiral_restr0.062
r_bond_refined_d0.006
r_gen_planes_refined0.003
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
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_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2987
Nucleic Acid Atoms
Solvent Atoms308
Heterogen Atoms15

Software

Software
Software NamePurpose
ADSCdata collection
PHASERphasing
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling