2PC4

Crystal structure of fructose-bisphosphate aldolase from Plasmodium falciparum in complex with TRAP-tail determined at 2.4 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
2.3647.78

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 70.386α = 90
b = 145.519β = 90
c = 148.52γ = 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
12.419.9794.740.0511.73.3542655426555.3
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)
12.42.67884.840.222.32.2

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 1A5C2.419.975426554265290994.740.200880.198230.24983RANDOM54.96
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]
7.71-2.11-5.59
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg42.334
r_dihedral_angle_3_deg17.058
r_dihedral_angle_4_deg16.109
r_dihedral_angle_1_deg7.474
r_scangle_it3.363
r_scbond_it2.29
r_mcangle_it1.732
r_mcbond_it1.308
r_angle_refined_deg1.095
r_angle_other_deg0.856
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg42.334
r_dihedral_angle_3_deg17.058
r_dihedral_angle_4_deg16.109
r_dihedral_angle_1_deg7.474
r_scangle_it3.363
r_scbond_it2.29
r_mcangle_it1.732
r_mcbond_it1.308
r_angle_refined_deg1.095
r_angle_other_deg0.856
r_symmetry_hbond_refined0.239
r_mcbond_other0.206
r_nbd_refined0.198
r_symmetry_vdw_refined0.186
r_nbd_other0.179
r_nbtor_refined0.171
r_symmetry_vdw_other0.166
r_xyhbond_nbd_refined0.148
r_xyhbond_nbd_other0.104
r_nbtor_other0.085
r_chiral_restr0.062
r_bond_refined_d0.008
r_gen_planes_refined0.004
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 Atoms10906
Nucleic Acid Atoms
Solvent Atoms519
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
ADSCdata collection
MOSFLMdata reduction
CCP4data scaling
MOLREPphasing