5TCG

Crystal structure of tryptophan synthase from M. tuberculosis - aminoacrylate-bound form


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP82898% tacsimate pH 8.0, 20% PEG3350, 3% trimethylamine N-oxide dihydrate, soaked in 80 mM CsCl, 30 mM L-Ser and 17% ethylene glycol
Crystal Properties
Matthews coefficientSolvent content
3.0960.26

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 135.183α = 90
b = 159.433β = 90
c = 165.23γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS3 6Mmirrors2016-03-06MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 19-ID0.97926APS19-ID

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
12.43099.60.17811.788.9139260-3
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.42.4498.30.820.6321.816

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 DIFFRACTIONTHROUGHOUT2.430136438270899.520.17240.171740.20614RANDOM32.517
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]
0.26-0.09-0.17
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.16
r_dihedral_angle_4_deg17.275
r_dihedral_angle_3_deg12.819
r_dihedral_angle_1_deg6.007
r_long_range_B_refined4.446
r_long_range_B_other4.446
r_angle_refined_deg1.44
r_scangle_other0.996
r_angle_other_deg0.971
r_mcangle_it0.928
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.16
r_dihedral_angle_4_deg17.275
r_dihedral_angle_3_deg12.819
r_dihedral_angle_1_deg6.007
r_long_range_B_refined4.446
r_long_range_B_other4.446
r_angle_refined_deg1.44
r_scangle_other0.996
r_angle_other_deg0.971
r_mcangle_it0.928
r_mcangle_other0.928
r_scbond_it0.584
r_scbond_other0.567
r_mcbond_it0.51
r_mcbond_other0.51
r_chiral_restr0.076
r_bond_refined_d0.011
r_gen_planes_refined0.006
r_bond_other_d0.002
r_gen_planes_other0.001
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 Atoms19064
Nucleic Acid Atoms
Solvent Atoms890
Heterogen Atoms196

Software

Software
Software NamePurpose
REFMACrefinement
HKL-3000data reduction
HKL-3000data scaling