8B62

Crystal Structure of P. aeruginosa WaaG in complex with UDP-galactose


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP2910.1M PCTP pH 6.0, 25% w/v PEG 1500
Crystal Properties
Matthews coefficientSolvent content
2.5852.28

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 41.98α = 90
b = 109.75β = 90.01
c = 94.62γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS EIGER2 XE 16M2021-07-07MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I030.9763DiamondI03

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
12.0247.5990.99813.56.555384
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.022.060.788

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 REPLACEMENTTHROUGHOUT2IV72.0247.4752635272398.950.176010.173760.22013RANDOM30.204
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]
-0.77-0.270.580.19
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_3_deg15.897
r_dihedral_angle_2_deg7.883
r_long_range_B_refined6.724
r_long_range_B_other6.661
r_dihedral_angle_1_deg6.097
r_scangle_other5.208
r_scbond_it3.51
r_scbond_other3.51
r_mcangle_it3.077
r_mcangle_other3.077
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_3_deg15.897
r_dihedral_angle_2_deg7.883
r_long_range_B_refined6.724
r_long_range_B_other6.661
r_dihedral_angle_1_deg6.097
r_scangle_other5.208
r_scbond_it3.51
r_scbond_other3.51
r_mcangle_it3.077
r_mcangle_other3.077
r_mcbond_other2.342
r_mcbond_it2.341
r_angle_refined_deg1.5
r_angle_other_deg0.507
r_chiral_restr0.072
r_bond_refined_d0.008
r_gen_planes_refined0.008
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 Atoms5844
Nucleic Acid Atoms
Solvent Atoms396
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
DIALSdata reduction
Aimlessdata scaling
PHASERphasing