4BQO

Structural insights into WcbI, a novel polysaccharide biosynthesis enzyme. Native protein without disulfide bond between COA and Cys14.


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1710% (W/V) PEG 8000, 75 MM LICL, 75 MM MGCL2, 0.05 M HEPES PH 7.0-8.0.
Crystal Properties
Matthews coefficientSolvent content
2.6353

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 47.2α = 62.9
b = 67.9β = 76.2
c = 71.9γ = 69.8
Symmetry
Space GroupP 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCD2010-10-23MMAD
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I02DiamondI02

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
11.5663.7920.05133.99296631.6
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.561.672.60.572.23.7

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 DIFFRACTIONMADTHROUGHOUTNONE1.564492900487791.90.178940.177130.2129RANDOM28.464
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]
2.020.12-0.35-1.260.43-0.14
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg30.404
r_dihedral_angle_4_deg17.429
r_dihedral_angle_3_deg14.785
r_scangle_it8
r_dihedral_angle_1_deg5.567
r_scbond_it5.261
r_mcangle_it4.675
r_mcbond_it3.429
r_bond_other_d1.527
r_chiral_restr0.102
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg30.404
r_dihedral_angle_4_deg17.429
r_dihedral_angle_3_deg14.785
r_scangle_it8
r_dihedral_angle_1_deg5.567
r_scbond_it5.261
r_mcangle_it4.675
r_mcbond_it3.429
r_bond_other_d1.527
r_chiral_restr0.102
r_bond_refined_d0.011
r_gen_planes_refined0.008
r_angle_refined_deg
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_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms5027
Nucleic Acid Atoms
Solvent Atoms697
Heterogen Atoms158

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
xia2data reduction
SCALAdata scaling
SHELXphasing
ARPphasing
WARPphasing