5UXO

Type II DAH7PS from Pseudomonas aeruginosa


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP5.52780.1 M sodium acetate pH 5.5, 0.8 M sodium formate, 1 mM cobalt chloride, 1 mM phosphoenol pyruvate, 26 % PEG 2000 MME
Crystal Properties
Matthews coefficientSolvent content
2.3547.68

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 80.24α = 90
b = 100.12β = 90
c = 115.6γ = 90
Symmetry
Space GroupI 2 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray80CCDADSC QUANTUM 315r2016-08-05MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAUSTRALIAN SYNCHROTRON BEAMLINE MX10.9537Australian SynchrotronMX1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Rpim I (All)CC (Half)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
12.3575.681000.1390.0560.9929.97.119777
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Rpim I (All)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.352.431000.3920.1560.9624.27.2

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 DIFFRACTIONTHROUGHOUT2.3575.681879298899.940.197130.194140.256RANDOM32.944
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]
0.26-0.07-0.19
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.118
r_dihedral_angle_4_deg18.664
r_dihedral_angle_3_deg15.019
r_long_range_B_other8.037
r_long_range_B_refined8.033
r_dihedral_angle_1_deg6.691
r_scangle_other4.829
r_mcangle_it3.909
r_mcangle_other3.908
r_scbond_it3.072
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.118
r_dihedral_angle_4_deg18.664
r_dihedral_angle_3_deg15.019
r_long_range_B_other8.037
r_long_range_B_refined8.033
r_dihedral_angle_1_deg6.691
r_scangle_other4.829
r_mcangle_it3.909
r_mcangle_other3.908
r_scbond_it3.072
r_scbond_other3.071
r_mcbond_it2.578
r_mcbond_other2.574
r_angle_refined_deg1.756
r_angle_other_deg1.074
r_chiral_restr0.097
r_bond_refined_d0.015
r_gen_planes_refined0.008
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 Atoms3371
Nucleic Acid Atoms
Solvent Atoms128
Heterogen Atoms17

Software

Software
Software NamePurpose
REFMACrefinement
iMOSFLMdata reduction
Aimlessdata scaling
MOLREPphasing