1W6H

Novel plasmepsin II-inhibitor complex


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
1.9536.81

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 44.21α = 90
b = 77.614β = 90
c = 84.237γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100 MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONMAX II BEAMLINE I711MAX III711

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge 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
12.285990.072259143

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 REPLACEMENTTHROUGHOUT2.2484.51259141377990.20.1970.246RANDOM33.27
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]
2.61-0.12-2.41-0.2
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg7.165
r_scangle_it3.423
r_scbond_it2.118
r_mcangle_it1.749
r_angle_refined_deg1.582
r_angle_other_deg1.142
r_mcbond_it0.952
r_nbd_other0.241
r_symmetry_vdw_other0.212
r_nbd_refined0.211
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg7.165
r_scangle_it3.423
r_scbond_it2.118
r_mcangle_it1.749
r_angle_refined_deg1.582
r_angle_other_deg1.142
r_mcbond_it0.952
r_nbd_other0.241
r_symmetry_vdw_other0.212
r_nbd_refined0.211
r_xyhbond_nbd_refined0.175
r_symmetry_vdw_refined0.149
r_chiral_restr0.148
r_symmetry_hbond_refined0.118
r_nbtor_other0.091
r_bond_refined_d0.016
r_gen_planes_refined0.006
r_gen_planes_other0.003
r_bond_other_d0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms5148
Nucleic Acid Atoms
Solvent Atoms230
Heterogen Atoms92

Software

Software
Software NamePurpose
REFMACrefinement