5FVN

X-ray crystal structure of Enterobacter cloacae OmpE36 porin.


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2J1NPDB ENTRY 2J1N

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.50.4M AMMONIUM SULFATE, 0.1M MES, 10% W/V PEG 3350, PH6.5
Crystal Properties
Matthews coefficientSolvent content
3.665

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 109.749α = 90
b = 123.26β = 91.01
c = 116.01γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PIXEL2014-11-24MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I02DiamondI02

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
11.4548.921000.0883.7529555-3
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)
11.451.471000.051.63.7

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 ENTRY 2J1N1.45115.995295551391299.960.156130.155430.18308RANDOM18.211
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]
0.23-1.16-1.030.84
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.018
r_sphericity_free34.861
r_sphericity_bonded19.221
r_dihedral_angle_4_deg17.019
r_dihedral_angle_3_deg11.087
r_dihedral_angle_1_deg6.578
r_scbond_it4.095
r_mcangle_it3.044
r_rigid_bond_restr2.71
r_mcbond_it2.562
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.018
r_sphericity_free34.861
r_sphericity_bonded19.221
r_dihedral_angle_4_deg17.019
r_dihedral_angle_3_deg11.087
r_dihedral_angle_1_deg6.578
r_scbond_it4.095
r_mcangle_it3.044
r_rigid_bond_restr2.71
r_mcbond_it2.562
r_mcbond_other2.562
r_angle_refined_deg1.52
r_angle_other_deg0.885
r_chiral_restr0.116
r_bond_refined_d0.01
r_gen_planes_refined0.006
r_bond_other_d0.002
r_gen_planes_other0.001
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 Atoms16092
Nucleic Acid Atoms
Solvent Atoms1910
Heterogen Atoms1513

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
Aimlessdata scaling
MOLREPphasing