5DL6

Crystal structure of Acinetobacter baumannii OccAB2


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP29322% PEG 400 0.2 M calcium chloride 0.1 M Tris pH 8.0
Crystal Properties
Matthews coefficientSolvent content
3.6466.22

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 150.169α = 90
b = 150.169β = 90
c = 105.224γ = 120
Symmetry
Space GroupP 6 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M-F2014-04-24MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I040.979490DiamondI04

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
12.955.3298.40.13810.67.715640
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)
12.93.0899.80.8162.17.9

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 REPLACEMENTTHROUGHOUT3SYS2.955.321488874697.410.239510.237030.28424RANDOM61.913
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]
1.170.581.17-3.79
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.265
r_dihedral_angle_3_deg19.349
r_dihedral_angle_4_deg16.08
r_dihedral_angle_1_deg9.573
r_long_range_B_refined5.297
r_long_range_B_other5.297
r_scangle_other3.481
r_mcangle_it3.275
r_mcangle_other3.275
r_angle_refined_deg2.177
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.265
r_dihedral_angle_3_deg19.349
r_dihedral_angle_4_deg16.08
r_dihedral_angle_1_deg9.573
r_long_range_B_refined5.297
r_long_range_B_other5.297
r_scangle_other3.481
r_mcangle_it3.275
r_mcangle_other3.275
r_angle_refined_deg2.177
r_scbond_it2.145
r_scbond_other2.145
r_mcbond_it2.032
r_mcbond_other2.032
r_angle_other_deg1.145
r_chiral_restr0.122
r_bond_refined_d0.02
r_gen_planes_refined0.008
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3170
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
Aimlessdata scaling
MOLREPphasing