5E3V

Truncated X-ray crystal structure of Adenylosuccinate Lyase from Salmonella typhimurium


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1EVAPORATION72910.1M sodium acetate trihydrate pH 4.0 and 10% Jeffamine M-600 pH 7.0 and 0.1M EDTA, under oil microbatch method
Crystal Properties
Matthews coefficientSolvent content
3.1656.7

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 165.36α = 90
b = 165.36β = 90
c = 79.12γ = 90
Symmetry
Space GroupI 41 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 225 mm CCDBent collimating mirror and toroid2012-05-16MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE BM140.9537ESRFBM14

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
12.725499.90.1210.71215037
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.722.873.2

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 REPLACEMENTTHROUGHOUT2PTS2.7252.291425476099.770.276810.274240.32581RANDOM86.472
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]
-1.79-1.793.59
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.054
r_dihedral_angle_3_deg21.253
r_dihedral_angle_4_deg16.35
r_dihedral_angle_1_deg10.315
r_scangle_it3.388
r_scbond_it2.116
r_angle_refined_deg1.933
r_mcangle_it1.397
r_mcbond_it0.759
r_chiral_restr0.134
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.054
r_dihedral_angle_3_deg21.253
r_dihedral_angle_4_deg16.35
r_dihedral_angle_1_deg10.315
r_scangle_it3.388
r_scbond_it2.116
r_angle_refined_deg1.933
r_mcangle_it1.397
r_mcbond_it0.759
r_chiral_restr0.134
r_bond_refined_d0.017
r_gen_planes_refined0.009
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
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_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2262
Nucleic Acid Atoms
Solvent Atoms22
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling
PHASERphasing