3TE9

1.8 Angstrom Resolution Crystal Structure of K135M Mutant of Transaldolase B (TalA) from Francisella tularensis in Complex with Fructose 6-phosphate


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 3IGX 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP8.3295Protein: 9.4mG/mL, 0.5M Sodium chloride, 0.1M TRIS-HCl, 0.02M Fructose 6-phosphate; Screen: PEG's (H1), 0.2M Potassium/Sodium tartrate, 20% (w/v) PEG3350., pH 8.3, VAPOR DIFFUSION, SITTING DROP, temperature 295K
Crystal Properties
Matthews coefficientSolvent content
2.1743.34

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 54.844α = 90
b = 86.73β = 90
c = 140.493γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 225 mm CCDBeryllium lenses2011-07-28MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 21-ID-F0.97872APS21-ID-F

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
11.8301000.07524.57.26301063010-324.3
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)
11.81.831000.5823.77.23096

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT3IGX1.829.585959159591318799.820.160060.160060.158360.19238RANDOM21.432
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]
0.99-0.1-0.89
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.032
r_dihedral_angle_4_deg11.218
r_dihedral_angle_3_deg9.063
r_scangle_it4.688
r_scbond_it2.845
r_dihedral_angle_1_deg2.458
r_mcangle_it1.792
r_angle_refined_deg1.344
r_mcbond_it1.011
r_angle_other_deg0.865
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.032
r_dihedral_angle_4_deg11.218
r_dihedral_angle_3_deg9.063
r_scangle_it4.688
r_scbond_it2.845
r_dihedral_angle_1_deg2.458
r_mcangle_it1.792
r_angle_refined_deg1.344
r_mcbond_it1.011
r_angle_other_deg0.865
r_mcbond_other0.309
r_chiral_restr0.087
r_bond_refined_d0.011
r_gen_planes_refined0.005
r_gen_planes_other0.002
r_bond_other_d0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4867
Nucleic Acid Atoms
Solvent Atoms610
Heterogen Atoms95

Software

Software
Software NamePurpose
Blu-Icedata collection
PHASERphasing
REFMACrefinement
HKL-3000data reduction
HKL-3000data scaling