4EWO

Design and synthesis of potent hydroxyethylamine (hea) bace-1 inhibitors


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION529916%PEG1000, 0.1 M NAacetate, 5 % Glycerol, pH 5.0, VAPOR DIFFUSION, temperature 299K
Crystal Properties
Matthews coefficientSolvent content
2.2846.03

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 48.072α = 90
b = 76.429β = 90
c = 104.187γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 12010-01-28MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID23-11.072ESRFID23-1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
11.861.699.5363653620422

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1.861.63439936204180599.560.18080.17830.2274RANDOM22.2762
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]
2.02-0.49-1.53
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.311
r_dihedral_angle_4_deg17.209
r_dihedral_angle_3_deg14.963
r_dihedral_angle_1_deg7.48
r_scangle_it5.7
r_scbond_it3.589
r_mcangle_it2.435
r_angle_refined_deg2.188
r_mcbond_it1.446
r_chiral_restr0.181
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.311
r_dihedral_angle_4_deg17.209
r_dihedral_angle_3_deg14.963
r_dihedral_angle_1_deg7.48
r_scangle_it5.7
r_scbond_it3.589
r_mcangle_it2.435
r_angle_refined_deg2.188
r_mcbond_it1.446
r_chiral_restr0.181
r_bond_refined_d0.026
r_gen_planes_refined0.012
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2959
Nucleic Acid Atoms
Solvent Atoms328
Heterogen Atoms32

Software

Software
Software NamePurpose
MOSFLMdata reduction
REFMACrefinement
PDB_EXTRACTdata extraction
DNAdata collection
PHASERphasing
CCP4phasing