3UDY

Crystal Structure of BACE with Compound 11


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION298protein in sodium borate, pH 8.5, reservoir: 30% PEG200, 0.1 M sodium acetate, pH 5.2-5.4, VAPOR DIFFUSION, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.1442.43

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 74.69α = 90
b = 103.964β = 90
c = 99.406γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDRIGAKU SATURN 944+2008-12-12MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU FR-E1.5418

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
11.9921.3642637925828

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 DIFFRACTIONRIGID BODY REFINEMENTTHROUGHOUT221.3624480134897.930.229540.225330.3079RANDOM18.66
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]
-0.090.09
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.804
r_dihedral_angle_4_deg19.285
r_dihedral_angle_3_deg15.459
r_dihedral_angle_1_deg8.321
r_scangle_it4.599
r_scbond_it3.014
r_mcangle_it1.884
r_mcbond_it1.138
r_angle_refined_deg1.02
r_angle_other_deg0.641
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.804
r_dihedral_angle_4_deg19.285
r_dihedral_angle_3_deg15.459
r_dihedral_angle_1_deg8.321
r_scangle_it4.599
r_scbond_it3.014
r_mcangle_it1.884
r_mcbond_it1.138
r_angle_refined_deg1.02
r_angle_other_deg0.641
r_mcbond_other0.336
r_chiral_restr0.072
r_gen_planes_refined0.011
r_bond_refined_d0.009
r_gen_planes_other0.001
r_bond_other_d
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3102
Nucleic Acid Atoms
Solvent Atoms339
Heterogen Atoms51

Software

Software
Software NamePurpose
REFMACrefinement
PDB_EXTRACTdata extraction
autoBUSTERphasing