5NAA

Lipoprotein-releasing system transmembrane protein LolC


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP288.150.2 M Ammonium sulfate, 0.1 M Sodium acetate pH 4.6, 30% w/v PEG 2000 MME
Crystal Properties
Matthews coefficientSolvent content
2.1442.56

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 54.68α = 90
b = 111.78β = 108.97
c = 75.939γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS3 6M2017-01-16MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I030.9763DiamondI03

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
11.8845.9999.50.078115.134822
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)
11.881.920.436

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 REPLACEMENTTHROUGHOUT5LIL1.8845.9932931188899.390.182230.17980.2252RANDOM32.454
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]
1.520.29-0.31-1.15
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.811
r_dihedral_angle_3_deg14.329
r_dihedral_angle_4_deg12.606
r_long_range_B_refined7.594
r_long_range_B_other7.593
r_dihedral_angle_1_deg6.379
r_scangle_other5.91
r_scbond_it4.04
r_mcangle_it4.026
r_mcangle_other4.025
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.811
r_dihedral_angle_3_deg14.329
r_dihedral_angle_4_deg12.606
r_long_range_B_refined7.594
r_long_range_B_other7.593
r_dihedral_angle_1_deg6.379
r_scangle_other5.91
r_scbond_it4.04
r_mcangle_it4.026
r_mcangle_other4.025
r_scbond_other4.021
r_mcbond_it2.901
r_mcbond_other2.901
r_angle_refined_deg1.806
r_angle_other_deg1.013
r_chiral_restr0.111
r_bond_refined_d0.017
r_gen_planes_refined0.009
r_bond_other_d0.006
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3456
Nucleic Acid Atoms
Solvent Atoms240
Heterogen Atoms5

Software

Software
Software NamePurpose
REFMACrefinement
iMOSFLMdata reduction
Aimlessdata scaling
PHASERphasing