5CGQ

Crystal structure of Tryptophan Synthase from Salmonella typhimurium in complex with F9 ligand in the alpha-site and the product L-Tryptophan in the beta-site.


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 4HT3 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7.629850 mM Bicine-CsOH, pH 7.6, 10% PEG 8,000, 100 mM CsCl2, 1 mM spermine
Crystal Properties
Matthews coefficientSolvent content
2.5451.55

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 182.553α = 90
b = 59.3β = 94.82
c = 67.368γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 3152012-05-04MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONALS BEAMLINE 12.3.11.0000ALS12.3.1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)R Sym I (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
11.184098.60.0810.0810.0860.0280.99914.79.3231646231646
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Rpim I (All)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.181.2494.20.8720.0370.0150.77837.932187

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (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 REPLACEMENTTHROUGHOUT4HT31.1839.212199651161098.520.14140.14040.1605RANDOM17.768
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]
0.080.44-0.290.13
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.27
r_sphericity_free18.535
r_dihedral_angle_4_deg16.187
r_dihedral_angle_3_deg11.607
r_sphericity_bonded10.796
r_rigid_bond_restr10.73
r_dihedral_angle_1_deg5.81
r_scbond_it1.784
r_mcangle_it1.437
r_angle_refined_deg1.406
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.27
r_sphericity_free18.535
r_dihedral_angle_4_deg16.187
r_dihedral_angle_3_deg11.607
r_sphericity_bonded10.796
r_rigid_bond_restr10.73
r_dihedral_angle_1_deg5.81
r_scbond_it1.784
r_mcangle_it1.437
r_angle_refined_deg1.406
r_mcbond_it1.186
r_chiral_restr0.092
r_bond_refined_d0.012
r_gen_planes_refined0.008
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4971
Nucleic Acid Atoms
Solvent Atoms825
Heterogen Atoms70

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
MOLREPphasing
DMphasing
PDB_EXTRACTdata extraction