5LNG | pdb_00005lng

Lectin domain of E. coli F9 pilus adhesin FmlH


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP2930.1M Citrate pH2, 1M Ammonium sulfate
Crystal Properties
Matthews coefficientSolvent content
2.2344.87

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 52.71α = 66.9
b = 52.73β = 82.28
c = 62.82γ = 84.1
Symmetry
Space GroupP 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 42012-05-05MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I040.9795DiamondI04

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
12.095897.80.07382.7957053566036
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)
12.092.1496.80.5472.12.7

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 REPLACEMENTTHROUGHOUT2.0957.4833875178597.850.199240.197150.20.238540.24RANDOM43.827
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]
-2.211.340.290.58-1.310.64
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg43.215
r_dihedral_angle_3_deg14.597
r_dihedral_angle_4_deg7.832
r_dihedral_angle_1_deg7.783
r_long_range_B_refined5.639
r_long_range_B_other5.495
r_scangle_other3.098
r_mcangle_it2.465
r_mcangle_other2.465
r_scbond_it2.134
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg43.215
r_dihedral_angle_3_deg14.597
r_dihedral_angle_4_deg7.832
r_dihedral_angle_1_deg7.783
r_long_range_B_refined5.639
r_long_range_B_other5.495
r_scangle_other3.098
r_mcangle_it2.465
r_mcangle_other2.465
r_scbond_it2.134
r_scbond_other1.938
r_angle_refined_deg1.846
r_mcbond_it1.629
r_mcbond_other1.627
r_angle_other_deg1.364
r_chiral_restr0.12
r_bond_refined_d0.019
r_gen_planes_refined0.012
r_bond_other_d0.009
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 Atoms4613
Nucleic Acid Atoms
Solvent Atoms204
Heterogen Atoms50

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
xia2data scaling
PHASERphasing