2O6A

Crystal structure of the Haemophilus influenzae E57A mutant FbpA


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
18.5277PEG 550 MME, Tris, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 277.0K, pH 8.50
Crystal Properties
Matthews coefficientSolvent content
1.9737.69

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 106.065α = 90
b = 75.23β = 90
c = 33.369γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU2002-07-08MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
11.810097.725009
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
1.81.8681.3

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Cut-off Sigma (F)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 1D9V1.82022427323715126497.70.2050.2020.25RANDOM20.55
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]
-1.611.580.03
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.063
r_scangle_it2.923
r_scbond_it1.738
r_angle_refined_deg1.095
r_mcangle_it0.994
r_angle_other_deg0.754
r_mcbond_it0.524
r_metal_ion_refined0.456
r_symmetry_vdw_other0.263
r_nbd_other0.235
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.063
r_scangle_it2.923
r_scbond_it1.738
r_angle_refined_deg1.095
r_mcangle_it0.994
r_angle_other_deg0.754
r_mcbond_it0.524
r_metal_ion_refined0.456
r_symmetry_vdw_other0.263
r_nbd_other0.235
r_symmetry_hbond_refined0.223
r_nbd_refined0.194
r_symmetry_vdw_refined0.171
r_xyhbond_nbd_refined0.149
r_nbtor_other0.082
r_chiral_restr0.066
r_bond_refined_d0.008
r_gen_planes_refined0.004
r_bond_other_d0.002
r_gen_planes_other0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2259
Nucleic Acid Atoms
Solvent Atoms222
Heterogen Atoms6

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling
XFITdata reduction