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4J1E

CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4S,6S)-2-amino-4-fluoromethyl-6-trifluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsSLS BEAMLINE X10SA
Synchrotron siteSLS
BeamlineX10SA
Temperature [K]100
Detector technologyPIXEL
Collection date2012-09-04
DetectorDECTRIS PILATUS 6M
Wavelength(s)1.0000
Spacegroup nameP 61 2 2
Unit cell lengths101.935, 101.935, 171.312
Unit cell angles90.00, 90.00, 120.00
Refinement procedure
Resolution47.950 - 1.780
R-factor0.1576
Rwork0.156
R-free0.18885
Structure solution methodFOURIER SYNTHESIS
RMSD bond length0.025
RMSD bond angle2.240
Data reduction softwareXDS
Data scaling softwareSCALA
Phasing softwareREFMAC
Refinement softwareREFMAC
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]48.8501.880
High resolution limit [Å]1.7801.780
Number of reflections50817
<I/σ(I)>22.91.7
Completeness [%]99.596.5
Redundancy1916.1
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP72982.5M SODIUM FORMATE, 100MM HEPES, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K

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