1R1I

STRUCTURAL ANALYSIS OF NEPRILYSIN WITH VARIOUS SPECIFIC AND POTENT INHIBITORS


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.4349.41

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 108.845α = 90
b = 108.845β = 90
c = 113.071γ = 120
Symmetry
Space GroupP 32 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCH2001-12-07MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X06SA0.9SLSX06SA

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
12.552099.20.0666.625414
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.552.751000.272

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)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 REPLACEMENTTHROUGHOUT2.62022350118697.240.28010.280150.276140.35835RANDOM51.364
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]
2.121.062.12-3.17
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg28.73
r_dihedral_angle_1_deg13.048
r_mcangle_it6.268
r_scangle_it5.761
r_mcbond_it4.17
r_scbond_it3.81
r_angle_refined_deg1.491
r_symmetry_hbond_refined1.115
r_nbtor_other0.734
r_angle_other_deg0.668
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg28.73
r_dihedral_angle_1_deg13.048
r_mcangle_it6.268
r_scangle_it5.761
r_mcbond_it4.17
r_scbond_it3.81
r_angle_refined_deg1.491
r_symmetry_hbond_refined1.115
r_nbtor_other0.734
r_angle_other_deg0.668
r_symmetry_vdw_refined0.51
r_nbd_refined0.37
r_symmetry_vdw_other0.366
r_nbd_other0.348
r_xyhbond_nbd_refined0.288
r_metal_ion_refined0.25
r_xyhbond_nbd_other0.237
r_chiral_restr0.073
r_bond_refined_d0.013
r_gen_planes_refined0.005
r_gen_planes_other0.002
r_bond_other_d0.001
r_metal_ion_other
r_symmetry_hbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms5595
Nucleic Acid Atoms
Solvent Atoms19
Heterogen Atoms69

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
AMoREphasing