2IGY

Achiral, Cheap and Potent Inhibitors of Plasmepsins II


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP5273pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 273K
Crystal Properties
Matthews coefficientSolvent content
3.7567.16

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 161.099α = 90
b = 161.099β = 90
c = 73.932γ = 120
Symmetry
Space GroupP 32 1 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray1002005-05-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X06SA1.0SLSX06SA

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (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
12.654.499.40.0570.06614.94.1334013340113565013565040
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
2.62.7498.10.410.61.63.84774

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT2.654.431701169599.340.213940.211280.26415RANDOM67.18
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]
-1.27-0.64-1.271.91
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.538
r_dihedral_angle_4_deg25.273
r_dihedral_angle_3_deg18.21
r_dihedral_angle_1_deg6.663
r_mcangle_it2.714
r_scangle_it1.99
r_mcbond_it1.631
r_angle_refined_deg1.501
r_scbond_it1.413
r_nbtor_refined0.32
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.538
r_dihedral_angle_4_deg25.273
r_dihedral_angle_3_deg18.21
r_dihedral_angle_1_deg6.663
r_mcangle_it2.714
r_scangle_it1.99
r_mcbond_it1.631
r_angle_refined_deg1.501
r_scbond_it1.413
r_nbtor_refined0.32
r_symmetry_vdw_refined0.223
r_nbd_refined0.219
r_symmetry_hbond_refined0.194
r_xyhbond_nbd_refined0.16
r_chiral_restr0.099
r_bond_refined_d0.012
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_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
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 Atoms5214
Nucleic Acid Atoms
Solvent Atoms74
Heterogen Atoms80

Software

Software
Software NamePurpose
REFMACrefinement