1K3U

CRYSTAL STRUCTURE OF WILD-TYPE TRYPTOPHAN SYNTHASE COMPLEXED WITH N-[1H-INDOL-3-YL-ACETYL]ASPARTIC ACID


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.8293PEG 8000, pH 7.8, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.5551.76

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 182.409α = 90
b = 59.718β = 94.52
c = 67.177γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMAR scanner 345 mm platePremirror, Bent mirror2000-08-10MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONEMBL/DESY, HAMBURG BEAMLINE X11EMBL/DESY, HAMBURGX11

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
11.73197.70.04814.43.0577570-3-3
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.71.894.20.1232.5

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 REPLACEMENTTHROUGHOUT1QOP1.7207359673596393897.70.15470.15470.152950.18774RANDOM18.909
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]
-0.730.051.21-0.47
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_3_deg17.513
r_scangle_it5.336
r_dihedral_angle_1_deg5.292
r_scbond_it3.369
r_angle_refined_deg2.293
r_mcangle_it2.079
r_mcbond_it1.304
r_symmetry_vdw_refined0.235
r_chiral_restr0.179
r_xyhbond_nbd_refined0.147
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_3_deg17.513
r_scangle_it5.336
r_dihedral_angle_1_deg5.292
r_scbond_it3.369
r_angle_refined_deg2.293
r_mcangle_it2.079
r_mcbond_it1.304
r_symmetry_vdw_refined0.235
r_chiral_restr0.179
r_xyhbond_nbd_refined0.147
r_bond_refined_d0.029
r_gen_planes_refined0.01
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_refined
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4994
Nucleic Acid Atoms
Solvent Atoms712
Heterogen Atoms37

Software

Software
Software NamePurpose
REFMACrefinement
CNSrefinement
XDSdata reduction
XSCALEdata scaling
CNSphasing