2IXH

RmlC P aeruginosa with dTDP-rhamnose


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.1943.3

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 64.915α = 90
b = 125.537β = 90
c = 109.366γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSRS BEAMLINE PX9.6SRSPX9.6

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
12401000.086.3430581
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)
122.11000.362.14

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT263.2529011154499.90.1930.190.256RANDOM28.35
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]
4.03-0.92-3.11
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg30.566
r_dihedral_angle_4_deg17.692
r_dihedral_angle_3_deg13.206
r_dihedral_angle_1_deg6.58
r_scangle_it1.329
r_angle_refined_deg1.116
r_scbond_it0.917
r_angle_other_deg0.808
r_mcangle_it0.609
r_mcbond_it0.548
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg30.566
r_dihedral_angle_4_deg17.692
r_dihedral_angle_3_deg13.206
r_dihedral_angle_1_deg6.58
r_scangle_it1.329
r_angle_refined_deg1.116
r_scbond_it0.917
r_angle_other_deg0.808
r_mcangle_it0.609
r_mcbond_it0.548
r_symmetry_vdw_other0.259
r_nbd_refined0.182
r_nbd_other0.181
r_symmetry_hbond_refined0.178
r_nbtor_refined0.176
r_symmetry_vdw_refined0.158
r_xyhbond_nbd_refined0.119
r_chiral_restr0.078
r_nbtor_other0.077
r_bond_refined_d0.008
r_gen_planes_refined0.003
r_bond_other_d0.001
r_gen_planes_other0.001
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2980
Nucleic Acid Atoms
Solvent Atoms590
Heterogen Atoms70

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling