5TI8

Crystal Structure of an aspartate aminotransferase from Pseudomonas


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7.62930.066 M calcium acetate, 18 % w/v PEG MME 5K, 0.1 M tris chloride pH 7.6, protein at 10.5 mg/mL; 150 plus 150 nL drops at 293 K
Crystal Properties
Matthews coefficientSolvent content
1.9637.22

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 76.444α = 90
b = 95.429β = 100.21
c = 114.449γ = 90
Symmetry
Space GroupI 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 3152015-06-09MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAUSTRALIAN SYNCHROTRON BEAMLINE MX20.9537Australian SynchrotronMX2

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)CC (Half)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
12.0747.71000.1070.99711.27.249266
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.072.131000.7730.792.67.3

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 REPLACEMENTTHROUGHOUT4a6t2.0747.746794246899.970.187010.184460.23765RANDOM38.419
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]
-0.290.64-0.090.14
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.912
r_dihedral_angle_4_deg19.919
r_dihedral_angle_3_deg14.736
r_long_range_B_refined8.344
r_long_range_B_other8.344
r_scangle_other6.36
r_dihedral_angle_1_deg6.123
r_mcangle_it4.799
r_mcangle_other4.799
r_scbond_it4.193
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.912
r_dihedral_angle_4_deg19.919
r_dihedral_angle_3_deg14.736
r_long_range_B_refined8.344
r_long_range_B_other8.344
r_scangle_other6.36
r_dihedral_angle_1_deg6.123
r_mcangle_it4.799
r_mcangle_other4.799
r_scbond_it4.193
r_scbond_other4.192
r_mcbond_it3.449
r_mcbond_other3.449
r_angle_refined_deg1.741
r_angle_other_deg1.021
r_chiral_restr0.111
r_bond_refined_d0.017
r_gen_planes_refined0.009
r_bond_other_d0.002
r_gen_planes_other0.002
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms5996
Nucleic Acid Atoms
Solvent Atoms153
Heterogen Atoms2

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
Aimlessdata scaling
PHASERphasing