7ANB

A single sulfatase is required for metabolism of colonic mucin O-glycans and intestinal colonization by a symbiotic human gut bacterium (BT1622-S1_20)


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
otherBT1624

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP29520 % PEG 3350, 0.2 M Sodium citrate, 25 mg/ml BT1622 and 10 mM LacNAc.
Crystal Properties
Matthews coefficientSolvent content
2.7955.87

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 81.268α = 90
b = 81.268β = 90
c = 383.735γ = 90
Symmetry
Space GroupP 43 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS EIGER2 XE 16M2018-07-08MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I040.9790DiamondI04

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
12.696.11897.80.9875.57.340144
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)
12.62.710.344

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-WorkR-FreeMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTFREE R-VALUEBT16242.695.9340015197597.6140.220.21870.244857.279
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]
0.0030.003-0.007
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.258
r_dihedral_angle_4_deg19.037
r_dihedral_angle_3_deg15.265
r_dihedral_angle_1_deg7.398
r_lrange_it1.879
r_lrange_other1.875
r_angle_refined_deg1.319
r_angle_other_deg1.129
r_mcangle_it0.672
r_mcangle_other0.672
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.258
r_dihedral_angle_4_deg19.037
r_dihedral_angle_3_deg15.265
r_dihedral_angle_1_deg7.398
r_lrange_it1.879
r_lrange_other1.875
r_angle_refined_deg1.319
r_angle_other_deg1.129
r_mcangle_it0.672
r_mcangle_other0.672
r_scangle_it0.572
r_scangle_other0.572
r_mcbond_it0.379
r_mcbond_other0.379
r_scbond_it0.32
r_scbond_other0.32
r_nbd_refined0.189
r_metal_ion_refined0.179
r_symmetry_nbd_other0.176
r_nbd_other0.171
r_nbtor_refined0.164
r_symmetry_nbd_refined0.155
r_xyhbond_nbd_refined0.143
r_symmetry_xyhbond_nbd_refined0.126
r_symmetry_nbtor_other0.074
r_chiral_restr0.054
r_ncsr_local_group_10.049
r_bond_refined_d0.004
r_gen_planes_refined0.004
r_bond_other_d0.001
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms7570
Nucleic Acid Atoms
Solvent Atoms29
Heterogen Atoms24

Software

Software
Software NamePurpose
REFMACrefinement
xia2data reduction
xia2data scaling
PHASERphasing