8PXH

Structure of TauA from E. coli, solved at wavelength 2.375 A


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP2930.25 M sodium iodide, 0.1 M Bis-Tris propane, 24% (w/v) PEG 3350 + 10 mM ACES
Crystal Properties
Matthews coefficientSolvent content
2.0740.54

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 45.01α = 90
b = 71.32β = 90
c = 165.03γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray80PIXELDECTRIS PILATUS 12M2017-08-03MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I232.375DiamondI23

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)Rpim I (All)CC (Half)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
11.7782.5185.680.13410.13760.029730.99715.6319.44525827.89
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.771.83373.520.87780.7772.6516.9

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 DIFFRACTIONSADTHROUGHOUT1.7782.5143008225185.70.203120.201620.23145RANDOM26.984
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]
0.16-0.280.12
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_3_deg14.17
r_dihedral_angle_2_deg9.057
r_long_range_B_refined7.594
r_long_range_B_other7.592
r_dihedral_angle_1_deg5.971
r_scangle_other5.058
r_scbond_other3.986
r_scbond_it3.985
r_mcangle_it2.995
r_mcangle_other2.995
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_3_deg14.17
r_dihedral_angle_2_deg9.057
r_long_range_B_refined7.594
r_long_range_B_other7.592
r_dihedral_angle_1_deg5.971
r_scangle_other5.058
r_scbond_other3.986
r_scbond_it3.985
r_mcangle_it2.995
r_mcangle_other2.995
r_mcbond_it2.217
r_mcbond_other2.217
r_angle_refined_deg1.527
r_angle_other_deg0.505
r_chiral_restr0.079
r_bond_refined_d0.011
r_gen_planes_refined0.009
r_bond_other_d0.001
r_gen_planes_other0.001
r_dihedral_angle_4_deg
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 Atoms4514
Nucleic Acid Atoms
Solvent Atoms294
Heterogen Atoms25

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
Aimlessdata scaling
HKL2Mapphasing