1SVV | pdb_00001svv

Initial Stuctural Analysis of Leishmania major Threonine Aldolase


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.5293PEG8000, HEPES, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K, pH 7.50
Crystal Properties
Matthews coefficientSolvent content
2.957

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 119.094α = 90
b = 119.094β = 90
c = 129.597γ = 90
Symmetry
Space GroupP 43 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 2102004-02-26MMAD
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONALS BEAMLINE 8.2.10.9794, 0.9494, 0.9797ALS8.2.1

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
12.119.5810054773

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 (Observed)R-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMADTHROUGHOUT2.119.175194551943277899.850.199270.197670.20750.229680.2351RANDOM40.534
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
r_scangle_it6.83
r_dihedral_angle_1_deg5.613
r_scbond_it4.498
r_mcangle_it3.196
r_mcbond_it1.962
r_angle_refined_deg1.266
r_angle_other_deg0.781
r_symmetry_vdw_other0.27
r_nbd_other0.227
r_symmetry_vdw_refined0.212
RMS Deviations
KeyRefinement Restraint Deviation
r_scangle_it6.83
r_dihedral_angle_1_deg5.613
r_scbond_it4.498
r_mcangle_it3.196
r_mcbond_it1.962
r_angle_refined_deg1.266
r_angle_other_deg0.781
r_symmetry_vdw_other0.27
r_nbd_other0.227
r_symmetry_vdw_refined0.212
r_nbd_refined0.201
r_metal_ion_refined0.147
r_xyhbond_nbd_refined0.117
r_symmetry_hbond_refined0.092
r_nbtor_other0.083
r_chiral_restr0.076
r_bond_refined_d0.012
r_gen_planes_refined0.005
r_gen_planes_other0.005
r_bond_other_d0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_other
r_symmetry_hbond_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms5186
Nucleic Acid Atoms
Solvent Atoms120
Heterogen Atoms2

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
CCP4data scaling
SHARPphasing