5LNE | pdb_00005lne

E. coli F9 pilus adhesin FmlH bound to the Thomsen-Friedenreich (TF) antigen


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP2930.1M Citrate pH2, 2.2M ammonium sulfate, 20% glycerol
Crystal Properties
Matthews coefficientSolvent content
2.3146.68

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 118.82α = 90
b = 51.46β = 90
c = 53.74γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS3 S 6M2012-10-14MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I030.97631DiamondI03

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
12.259.499.60.14110.871224861728539.1
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)
12.22.3297.50.80.82.17

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT2.259.41640787799.940.182410.180140.18990.224460.2254RANDOM36.23
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]
0.050.11-0.16
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg42.395
r_dihedral_angle_3_deg13.886
r_dihedral_angle_1_deg7.241
r_long_range_B_refined6.352
r_long_range_B_other6.326
r_scangle_other4.536
r_mcangle_it3.429
r_mcangle_other3.428
r_scbond_it2.896
r_scbond_other2.896
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg42.395
r_dihedral_angle_3_deg13.886
r_dihedral_angle_1_deg7.241
r_long_range_B_refined6.352
r_long_range_B_other6.326
r_scangle_other4.536
r_mcangle_it3.429
r_mcangle_other3.428
r_scbond_it2.896
r_scbond_other2.896
r_mcbond_it2.195
r_mcbond_other2.194
r_angle_refined_deg2.022
r_dihedral_angle_4_deg1.986
r_angle_other_deg1.478
r_chiral_restr0.122
r_bond_refined_d0.021
r_gen_planes_refined0.012
r_bond_other_d0.008
r_gen_planes_other0.007
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 Atoms2412
Nucleic Acid Atoms
Solvent Atoms80
Heterogen Atoms53

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
PHASERphasing