3PAA

Mechanism of inactivation of E. coli aspartate aminotransferase by (S)-4-amino-4,5-dihydro-2-furancarboxylic acid (S-ADFA) pH 8.0


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
18297Ammonium sulfate, pH 8, VAPOR DIFFUSION, HANGING DROP, temperature 297K
Crystal Properties
Matthews coefficientSolvent content
3.0159.09

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 154.846α = 90
b = 85.769β = 90
c = 79.005γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 14-BM-CAPS14-BM-C

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
11.977.399.849045

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Cut-off Sigma (F)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1.977.324904539722211499.90.1390.1370.184RANDOM22.97
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]
-0.581-0.42
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.591
r_dihedral_angle_4_deg16.826
r_dihedral_angle_3_deg13.89
r_dihedral_angle_1_deg6.105
r_scangle_it3.883
r_scbond_it2.644
r_mcangle_it1.616
r_angle_refined_deg1.36
r_mcbond_it1.049
r_nbtor_refined0.306
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.591
r_dihedral_angle_4_deg16.826
r_dihedral_angle_3_deg13.89
r_dihedral_angle_1_deg6.105
r_scangle_it3.883
r_scbond_it2.644
r_mcangle_it1.616
r_angle_refined_deg1.36
r_mcbond_it1.049
r_nbtor_refined0.306
r_nbd_refined0.225
r_symmetry_vdw_refined0.193
r_xyhbond_nbd_refined0.156
r_symmetry_hbond_refined0.14
r_chiral_restr0.094
r_bond_refined_d0.012
r_gen_planes_refined0.005
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3069
Nucleic Acid Atoms
Solvent Atoms422
Heterogen Atoms110

Software

Software
Software NamePurpose
REFMACrefinement
CNSrefinement
Blu-Icedata collection
HKL-2000data reduction
HKL-2000data scaling
CNSphasing