5DL8

Crystal structure of Acinetobacter baumannii OccAB4


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP29320% PEG 4000 0.1 M potassium chloride 0.02 M Tris pH 7.0
Crystal Properties
Matthews coefficientSolvent content
4.1870.56

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 170.303α = 90
b = 90.555β = 90
c = 101.668γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 2M2014-07-03MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I04-10.920000DiamondI04-1

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
12.267.6299.80.12611.67.480260
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)
12.22.2499.70.7892.26.4

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 REPLACEMENTTHROUGHOUT3SYS2.250.0178143205599.660.20770.206650.24782RANDOM34.98
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]
1.93-0.52-1.41
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.593
r_dihedral_angle_4_deg19.354
r_dihedral_angle_3_deg15.198
r_dihedral_angle_1_deg7.993
r_long_range_B_refined5.311
r_long_range_B_other5.311
r_scangle_other3.108
r_angle_refined_deg2.419
r_mcangle_it2.124
r_mcangle_other2.124
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.593
r_dihedral_angle_4_deg19.354
r_dihedral_angle_3_deg15.198
r_dihedral_angle_1_deg7.993
r_long_range_B_refined5.311
r_long_range_B_other5.311
r_scangle_other3.108
r_angle_refined_deg2.419
r_mcangle_it2.124
r_mcangle_other2.124
r_scbond_it2.025
r_scbond_other2.025
r_mcbond_it1.406
r_mcbond_other1.406
r_angle_other_deg1.155
r_chiral_restr0.154
r_bond_refined_d0.029
r_gen_planes_refined0.012
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms6372
Nucleic Acid Atoms
Solvent Atoms318
Heterogen Atoms112

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
Aimlessdata scaling
MOLREPphasing