1QOP

CRYSTAL STRUCTURE OF WILD-TYPE TRYPTOPHAN SYNTHASE COMPLEXED WITH INDOLE PROPANOL PHOSPHATE


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.8ENZYME SOLUTION: 10 MG/ML TRPS IN 50 MM BICINE PH 7.8, 1 MM EDTA, 5 MM DITHIOERYTHRITOL, 20 MUM PYRIDOXAL-5'-PHOSPHATE. RESERVOIR SOLUTION: 50 MM BICINE PH 7.8, 5 MM EDTA, 5 MM DITHIOERYTHRITOL, 0.1 MM PYRIDOXAL-5'-PHOSPHATE, 2 MM SPERMINE, 8-12 % PEG 8000. HANGING DROP GEOMETRY, CRYSTALLIZATION DROP CONSISTED AN INITIAL INDOLE PROPANOLE PHOSPHATE (IPL) CONCENTRATION OF 7 MM
Crystal Properties
Matthews coefficientSolvent content
2.5852.4

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 182.2α = 90
b = 60.3β = 94.7
c = 67.4γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMARRESEARCHSYNCHROTRON1998-06-15MSINGLE 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
11.430.393.20.05710.252.2133934-3
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)
11.41.580.80.2582.361.89

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 2WSY1.4201339156706950.150.177RANDOM18
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]
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor30.3
p_special_tor15
p_staggered_tor12.7
p_scangle_it4.868
p_mcangle_it4.033
p_planar_tor3.8
p_scbond_it3.798
p_mcbond_it3.165
p_xhyhbond_nbd0.3
p_multtor_nbd0.29
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor30.3
p_special_tor15
p_staggered_tor12.7
p_scangle_it4.868
p_mcangle_it4.033
p_planar_tor3.8
p_scbond_it3.798
p_mcbond_it3.165
p_xhyhbond_nbd0.3
p_multtor_nbd0.29
p_singtor_nbd0.18
p_xyhbond_nbd0.134
p_chiral_restr0.103
p_planar_d0.03
p_hb_or_metal_coord0.024
p_angle_d0.023
p_plane_restr0.0212
p_bond_d0.008
p_angle_deg
p_orthonormal_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4952
Nucleic Acid Atoms
Solvent Atoms801
Heterogen Atoms33

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
CNSphasing