5U10

E. coli dihydropteroate synthase complexed with pteroic acid


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP62810.134M magnesium sulfate 19.7 %w/v/ PEG8000 0.1M sodium cacodylate, pH 6.03 Protein concentration 11.1 mg.mL-1 1:1 (150:150 nL) reservoir:protein Cocrystallisation
Crystal Properties
Matthews coefficientSolvent content
2.5752.23

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 96.541α = 90
b = 83.868β = 111.03
c = 83.933γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 2102016-04-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAUSTRALIAN SYNCHROTRON BEAMLINE MX10.95370Australian SynchrotronMX1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)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
12.0447.0398.90.0580.99925.47.439630
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)
12.042.0986.40.6910.8983.26.8

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 REPLACEMENTTHROUGHOUT1AJ22.0447.0337689193299.680.211590.209640.25063RANDOM37.75
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]
0.621.141.08-1.99
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.737
r_dihedral_angle_3_deg12.839
r_dihedral_angle_4_deg12.317
r_long_range_B_refined5.655
r_long_range_B_other5.655
r_dihedral_angle_1_deg5.45
r_scangle_other5.018
r_scbond_other3.866
r_scbond_it3.865
r_mcangle_it3.727
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.737
r_dihedral_angle_3_deg12.839
r_dihedral_angle_4_deg12.317
r_long_range_B_refined5.655
r_long_range_B_other5.655
r_dihedral_angle_1_deg5.45
r_scangle_other5.018
r_scbond_other3.866
r_scbond_it3.865
r_mcangle_it3.727
r_mcangle_other3.726
r_angle_other_deg3.67
r_mcbond_it3.015
r_mcbond_other3.015
r_angle_refined_deg1.327
r_chiral_restr0.073
r_gen_planes_other0.019
r_bond_refined_d0.009
r_gen_planes_refined0.007
r_bond_other_d
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 Atoms4106
Nucleic Acid Atoms
Solvent Atoms139
Heterogen Atoms56

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
Aimlessdata scaling
PHASERphasing