4CFI

3D structure of FliC from Burkholderia pseudomallei


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.50.1 M HEPES PH 7.5, 25% PEG 6000 AND 0.1 M LITHIUM CHLORIDE
Crystal Properties
Matthews coefficientSolvent content
2.0740.65

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 23.47α = 90
b = 72.78β = 90
c = 125.57γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray2872013-07-10MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID23-2ESRFID23-2

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
11.324.2699.70.05144.3513802
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)
11.31.3299.30.284.83.9

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)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 ENTRIES 3K8V, 1IO1 AND 3V471.323.8354199275399.560.137740.136330.16461RANDOM12.771
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]
0.77-0.28-0.49
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg41.488
r_dihedral_angle_4_deg28.324
r_sphericity_free21.047
r_dihedral_angle_3_deg12.504
r_sphericity_bonded8.021
r_dihedral_angle_1_deg5.238
r_rigid_bond_restr2.386
r_scbond_it1.732
r_mcangle_it1.542
r_angle_refined_deg1.172
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg41.488
r_dihedral_angle_4_deg28.324
r_sphericity_free21.047
r_dihedral_angle_3_deg12.504
r_sphericity_bonded8.021
r_dihedral_angle_1_deg5.238
r_rigid_bond_restr2.386
r_scbond_it1.732
r_mcangle_it1.542
r_angle_refined_deg1.172
r_mcbond_it1.1
r_mcbond_other1.099
r_angle_other_deg0.763
r_chiral_restr0.069
r_bond_refined_d0.008
r_gen_planes_refined0.004
r_bond_other_d0.002
r_gen_planes_other0.002
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_mcangle_other
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1813
Nucleic Acid Atoms
Solvent Atoms279
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
PHASERphasing