Experiment: 3I4Z

 3I4Z

Crystal structure of the dimethylallyl tryptophan synthase FgaPT2 from Aspergillus fumigatus


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP727726% 1,3-butanediol, 50mM sodium L-lactate, 100mM sodium MOPSO pH 7.0, 2mM DTT, vapour diffusion, hanging drop, temperature 277K, VAPOR DIFFUSION, HANGING DROP
Crystal Properties
Matthews coefficientSolvent content
2.3447.52

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 80.06α = 90
b = 98.79β = 90
c = 125.63γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray103CCDADSC QUANTUM 315r2008-11-15MSINGLE WAVELENGTH
21x-ray103IMAGE PLATEMAR scanner 345 mm plate2008-12-23MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-40.9395ESRFID14-4
2ROTATING ANODERIGAKU MICROMAX-007 HF1.541789

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
1,21.7624.7198.70.09814.14398932329.8
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)
1,21.761.8191.30.472.2

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 DIFFRACTIONSADTHROUGHOUT1.7624.71989119891124711000.1510.1520.1510.183RANDOM26.02
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]
2.23-0.66-1.57
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.951
r_dihedral_angle_4_deg16.846
r_dihedral_angle_3_deg13.614
r_dihedral_angle_1_deg5.745
r_scangle_it4.881
r_scbond_it3.622
r_mcangle_it3.277
r_mcbond_it2.262
r_angle_refined_deg1.447
r_chiral_restr0.103
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms6950
Nucleic Acid Atoms
Solvent Atoms682
Heterogen Atoms72

Software

Software
Software NamePurpose
SHARPphasing
DMphasing
REFMACrefinement
PDB_EXTRACTdata extraction
XDSdata scaling
XDSdata reduction
XSCALEdata scaling