1R1H | pdb_00001r1h

STRUCTURAL ANALYSIS OF NEPRILYSIN WITH VARIOUS SPECIFIC AND POTENT INHIBITORS


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.3848.42

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 107.791α = 90
b = 107.791β = 90
c = 113.09γ = 120
Symmetry
Space GroupP 32 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMARRESEARCHOSMIC2001-08-09MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODEENRAF-NONIUS FR5911.54

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
11.952095.90.06226.25343753437
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)
11.952.0793.40.4632.5

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-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1.952050726270795.990.21140.211430.208850.21650.260240.2649RANDOM25.996
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]
0.190.090.19-0.28
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg22.144
r_dihedral_angle_1_deg8
r_scangle_it3.973
r_mcangle_it3.537
r_scbond_it2.693
r_mcbond_it2.472
r_angle_refined_deg0.856
r_symmetry_vdw_refined0.846
r_nbtor_other0.775
r_symmetry_hbond_refined0.688
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg22.144
r_dihedral_angle_1_deg8
r_scangle_it3.973
r_mcangle_it3.537
r_scbond_it2.693
r_mcbond_it2.472
r_angle_refined_deg0.856
r_symmetry_vdw_refined0.846
r_nbtor_other0.775
r_symmetry_hbond_refined0.688
r_angle_other_deg0.569
r_symmetry_vdw_other0.503
r_nbd_refined0.286
r_nbd_other0.254
r_xyhbond_nbd_refined0.24
r_xyhbond_nbd_other0.233
r_metal_ion_refined0.072
r_chiral_restr0.049
r_bond_refined_d0.007
r_gen_planes_refined0.003
r_bond_other_d0.001
r_gen_planes_other0.001
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 Atoms295
Heterogen Atoms72

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
AMoREphasing