2QNW

Toxoplasma gondii apicoplast-targeted acyl carrier protein


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP729830% PEG 1500, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.5351.29

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 38.814α = 90
b = 38.814β = 90
c = 104.617γ = 120
Symmetry
Space GroupP 31 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU RAXIS IV++2007-06-03MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU1.54180

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
11.95099.70.06237.159.677077707
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)
11.91.9797.60.2975.55.8745

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 (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB entry 2FAE1.934.887313731335499.710.174490.174490.17170.23RANDOM25.207
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]
0.650.330.65-0.98
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.317
r_dihedral_angle_4_deg18.777
r_dihedral_angle_3_deg15.215
r_dihedral_angle_1_deg4.821
r_scangle_it4.715
r_scbond_it2.842
r_mcangle_it1.674
r_angle_refined_deg1.546
r_mcbond_it0.967
r_metal_ion_refined0.406
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.317
r_dihedral_angle_4_deg18.777
r_dihedral_angle_3_deg15.215
r_dihedral_angle_1_deg4.821
r_scangle_it4.715
r_scbond_it2.842
r_mcangle_it1.674
r_angle_refined_deg1.546
r_mcbond_it0.967
r_metal_ion_refined0.406
r_symmetry_vdw_refined0.329
r_nbtor_refined0.305
r_symmetry_hbond_refined0.254
r_nbd_refined0.247
r_xyhbond_nbd_refined0.174
r_chiral_restr0.097
r_symmetry_metal_ion_refined0.066
r_bond_refined_d0.017
r_gen_planes_refined0.005
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 Atoms621
Nucleic Acid Atoms
Solvent Atoms135
Heterogen Atoms11

Software

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