2QG8

Plasmodium yoelii acyl carrier protein synthase PY06285 with ADP bound


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.529820% PEG4K, 0.2M Mg Acetate, 0.1M Na Cacodylate pH6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.9458.22

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 86.517α = 90
b = 86.517β = 90
c = 86.517γ = 90
Symmetry
Space GroupP 21 3

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU RAXIS IV++2007-06-04MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU1.5418

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
12501000.07159.621.51487814878
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)
122.071000.8634.5320.71471

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 (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT250140941409475399.950.19540.19540.1930.24028RANDOM39.486
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_dihedral_angle_2_deg39.808
r_dihedral_angle_3_deg15.274
r_dihedral_angle_4_deg8.71
r_dihedral_angle_1_deg6.535
r_scangle_it4.725
r_scbond_it3.019
r_mcangle_it2.33
r_angle_refined_deg1.618
r_mcbond_it1.311
r_nbtor_refined0.305
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.808
r_dihedral_angle_3_deg15.274
r_dihedral_angle_4_deg8.71
r_dihedral_angle_1_deg6.535
r_scangle_it4.725
r_scbond_it3.019
r_mcangle_it2.33
r_angle_refined_deg1.618
r_mcbond_it1.311
r_nbtor_refined0.305
r_metal_ion_refined0.299
r_symmetry_metal_ion_refined0.232
r_nbd_refined0.222
r_symmetry_hbond_refined0.219
r_xyhbond_nbd_refined0.152
r_symmetry_vdw_refined0.131
r_chiral_restr0.124
r_bond_refined_d0.017
r_gen_planes_refined0.006
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1078
Nucleic Acid Atoms
Solvent Atoms86
Heterogen Atoms29

Software

Software
Software NamePurpose
REFMACrefinement
CrystalCleardata collection
d*TREKdata reduction
d*TREKdata scaling
MOLREPphasing