7ANA

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 30 mg/ml BT1622 with 100 mM GalNAc.
Crystal Properties
Matthews coefficientSolvent content
2.9858.66

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 83.246α = 90
b = 83.246β = 90
c = 390.341γ = 90
Symmetry
Space GroupP 43 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS EIGER X 16M2020-09-02MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSOLEIL BEAMLINE PROXIMA 10.98SOLEILPROXIMA 1

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
12.370.2211000.9999.71.962514
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)
12.32.360.84

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-VALUEBT16242.370.22162452308099.8980.2120.21110.234758.047
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]
1.071.07-2.141
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.647
r_dihedral_angle_4_deg16.828
r_dihedral_angle_3_deg14.117
r_dihedral_angle_1_deg7.074
r_lrange_it3.513
r_lrange_other3.509
r_scangle_it1.673
r_scangle_other1.673
r_mcangle_it1.492
r_mcangle_other1.492
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.647
r_dihedral_angle_4_deg16.828
r_dihedral_angle_3_deg14.117
r_dihedral_angle_1_deg7.074
r_lrange_it3.513
r_lrange_other3.509
r_scangle_it1.673
r_scangle_other1.673
r_mcangle_it1.492
r_mcangle_other1.492
r_angle_refined_deg1.349
r_angle_other_deg1.162
r_scbond_it1.004
r_scbond_other1.004
r_mcbond_it0.905
r_mcbond_other0.905
r_nbd_other0.244
r_nbd_refined0.188
r_symmetry_nbd_refined0.183
r_symmetry_nbd_other0.172
r_nbtor_refined0.161
r_xyhbond_nbd_refined0.136
r_symmetry_xyhbond_nbd_refined0.134
r_metal_ion_refined0.074
r_symmetry_nbtor_other0.073
r_chiral_restr0.06
r_ncsr_local_group_10.05
r_bond_refined_d0.005
r_gen_planes_refined0.005
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 Atoms167
Heterogen Atoms51

Software

Software
Software NamePurpose
REFMACrefinement
xia2data reduction
xia2data scaling
PHASERphasing