3DEL

The structure of CT381, the arginine binding protein from the periplasm Chlamydia trachomatis


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.8293Sodium Formate 0.5M-4M, Tris Base 100mM, pH 6.8-8.7, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
3.8167.72

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 40.072α = 90
b = 121.875β = 95.38
c = 170.097γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 3152008-02-21MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID23-10.97995ESRFID23-1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)R Sym 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
11.925599.50.0860.08613.84.11231642.121.2
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.922.0296.60.480.482.13.717384

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Cut-off Sigma (I)Cut-off Sigma (F)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONSADTHROUGHOUT1.923022123129121860123799.480.1960.195840.2133RANDOM5.549
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]
-0.430.220.440.03
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.252
r_dihedral_angle_4_deg21.834
r_dihedral_angle_3_deg14.211
r_dihedral_angle_1_deg5.538
r_scangle_it2.047
r_scbond_it1.199
r_angle_refined_deg1.127
r_mcangle_it0.496
r_mcbond_it0.339
r_nbtor_refined0.295
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.252
r_dihedral_angle_4_deg21.834
r_dihedral_angle_3_deg14.211
r_dihedral_angle_1_deg5.538
r_scangle_it2.047
r_scbond_it1.199
r_angle_refined_deg1.127
r_mcangle_it0.496
r_mcbond_it0.339
r_nbtor_refined0.295
r_symmetry_vdw_refined0.21
r_nbd_refined0.184
r_xyhbond_nbd_refined0.158
r_symmetry_hbond_refined0.149
r_chiral_restr0.076
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms7372
Nucleic Acid Atoms
Solvent Atoms1284
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
ADSCdata collection
MOSFLMdata reduction
SCALAdata scaling
SHELXSphasing