2IU8

Chlamydia trachomatis LpxD with 25mM UDPGlcNAc (Complex I)


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.5PROTEIN INCUBATED WITH 25MM UDPGLCNAC AND CRYSTALLIZED FROM 1.3M AMMONIUM SULFATE, 0.1M MES, PH 6.5, 2% PEG 400, AND 1MM TCEP.
Crystal Properties
Matthews coefficientSolvent content
2.8456.35

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 98.805α = 90
b = 98.805β = 90
c = 283.082γ = 90
Symmetry
Space GroupP 41 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCD2004-04-07MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-4ESRFID14-4

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
12.25091.10.0811.94.36563547.8
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)
12.22.3295.10.611.34.2

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT2.25061869330290.40.2090.2060.256RANDOM61.87
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]
3.713.71-7.41
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.735
r_dihedral_angle_4_deg19.548
r_dihedral_angle_3_deg17.933
r_dihedral_angle_1_deg6.349
r_scangle_it1.666
r_angle_refined_deg1.344
r_scbond_it1.115
r_mcangle_it0.709
r_mcbond_it0.456
r_nbtor_refined0.305
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.735
r_dihedral_angle_4_deg19.548
r_dihedral_angle_3_deg17.933
r_dihedral_angle_1_deg6.349
r_scangle_it1.666
r_angle_refined_deg1.344
r_scbond_it1.115
r_mcangle_it0.709
r_mcbond_it0.456
r_nbtor_refined0.305
r_nbd_refined0.206
r_symmetry_vdw_refined0.182
r_xyhbond_nbd_refined0.173
r_symmetry_hbond_refined0.166
r_chiral_restr0.087
r_bond_refined_d0.011
r_gen_planes_refined0.004
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_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 Atoms7911
Nucleic Acid Atoms
Solvent Atoms495
Heterogen Atoms131

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling