6G49

Crystal structure of the periplasmic domain of TgpA from Pseudomonas aeruginosa


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1BATCH MODE7.52930.1 M HEPES sodium pH 7.5 0.8 M Sodium phosphate monobasic monohydrate 0.8 M Potassium phosphate monobasic
Crystal Properties
Matthews coefficientSolvent content
2.7455.13

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 71.64α = 90
b = 71.64β = 90
c = 164.26γ = 90
Symmetry
Space GroupP 43 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS EIGER R 4M2016-04-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE MASSIF-30.96770ESRFMASSIF-3

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)Rrim I (All)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
11.643.599.90.0640.0320.99917.67.542990657370
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Rrim I (All)Rpim I (All)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.61.631.4680.6820.7391.66

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 REPLACEMENTTHROUGHOUT1.643.554413286499.920.16210.160450.19391RANDOM28.278
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]
0.920.92-1.84
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg30.304
r_dihedral_angle_4_deg20.673
r_dihedral_angle_3_deg15.093
r_long_range_B_refined9.261
r_long_range_B_other8.812
r_scangle_other7.206
r_dihedral_angle_1_deg6.65
r_scbond_it6.293
r_scbond_other5.175
r_mcangle_it3.724
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg30.304
r_dihedral_angle_4_deg20.673
r_dihedral_angle_3_deg15.093
r_long_range_B_refined9.261
r_long_range_B_other8.812
r_scangle_other7.206
r_dihedral_angle_1_deg6.65
r_scbond_it6.293
r_scbond_other5.175
r_mcangle_it3.724
r_mcangle_other3.723
r_mcbond_other2.857
r_mcbond_it2.856
r_angle_refined_deg1.814
r_angle_other_deg1.604
r_chiral_restr0.104
r_gen_planes_other0.019
r_bond_refined_d0.014
r_gen_planes_refined0.01
r_bond_other_d0.001
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 Atoms2322
Nucleic Acid Atoms
Solvent Atoms287
Heterogen Atoms36

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XDSdata scaling
MOLREPphasing