1K8Z

CRYSTAL STRUCTURE OF THE TRYPTOPHAN SYNTHASE BETA-SER178PRO MUTANT COMPLEXED WITH N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.8pH 7.80
Crystal Properties
Matthews coefficientSolvent content
2.6553.55

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 184.42α = 90
b = 61.035β = 94.69
c = 67.534γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCH2000-11-11MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-1ESRFID14-1

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
11.743.496.40.0639.292.59779408-3
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)
11.71.896.10.3342.112.354

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 REPLACEMENTTHROUGHOUTPDB ENTRY 1QOP1.72075314406396.40.212280.209470.26491RANDOM25.914
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_scangle_it9.008
p_scbond_it6.489
p_mcangle_it4.766
p_mcbond_it3.856
p_chiral_restr0.48
p_xyhbond_nbd0.172
p_hb_or_metal_coord0.167
p_bond_d0.086
p_plane_restr0.013
p_angle_d
RMS Deviations
KeyRefinement Restraint Deviation
p_scangle_it9.008
p_scbond_it6.489
p_mcangle_it4.766
p_mcbond_it3.856
p_chiral_restr0.48
p_xyhbond_nbd0.172
p_hb_or_metal_coord0.167
p_bond_d0.086
p_plane_restr0.013
p_angle_d
p_angle_deg
p_planar_d
p_singtor_nbd
p_multtor_nbd
p_xhyhbond_nbd
p_planar_tor
p_staggered_tor
p_orthonormal_tor
p_transverse_tor
p_special_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4925
Nucleic Acid Atoms
Solvent Atoms377
Heterogen Atoms33

Software

Software
Software NamePurpose
CNSrefinement
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
CNSphasing