2EPH

Crystal structure of fructose-bisphosphate aldolase from Plasmodium falciparum in complex with TRAP-tail determined at 2.7 angstrom resolution


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1A5CPDB entry 1A5C

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP62982.5 mM TRAP-tail, 0.5% n-dodecyl-beta-D-maltoside, 50 mM cacodylic acid pH 6.0, 20% PEG 2000, VAPOR DIFFUSION, SITTING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.3647.89

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 70.019α = 90
b = 146.162β = 90
c = 148.961γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 2102005-12-16MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONALS BEAMLINE 8.2.20.97960ALS8.2.2

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Sym 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
12.6819.9798.10.0712.43.3404594045965.2
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.682.82290.490.552.82.3

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)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 REPLACEMENTTHROUGHOUTPDB entry 1A5C2.719.9739693396932117980.194450.191540.2504RANDOM59.195
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]
8.36-2.21-6.15
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.771
r_dihedral_angle_3_deg16.503
r_dihedral_angle_4_deg14.075
r_dihedral_angle_1_deg5.375
r_scangle_it3.33
r_scbond_it2.205
r_mcangle_it1.654
r_mcbond_it1.219
r_angle_refined_deg1.048
r_angle_other_deg0.877
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.771
r_dihedral_angle_3_deg16.503
r_dihedral_angle_4_deg14.075
r_dihedral_angle_1_deg5.375
r_scangle_it3.33
r_scbond_it2.205
r_mcangle_it1.654
r_mcbond_it1.219
r_angle_refined_deg1.048
r_angle_other_deg0.877
r_symmetry_vdw_other0.196
r_nbd_refined0.195
r_nbd_other0.175
r_nbtor_refined0.172
r_mcbond_other0.169
r_symmetry_vdw_refined0.164
r_xyhbond_nbd_refined0.157
r_symmetry_hbond_refined0.135
r_xyhbond_nbd_other0.098
r_nbtor_other0.083
r_chiral_restr0.075
r_bond_refined_d0.008
r_gen_planes_refined0.003
r_bond_other_d0.001
r_gen_planes_other0.001
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms10887
Nucleic Acid Atoms
Solvent Atoms336
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
ADSCdata collection
MOSFLMdata reduction
CCP4data scaling
MOLREPphasing