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2ZJM

Crystal structure of the human BACE1 catalytic domain in complex with N-[1-(5-chloro-2-isopropoxy-3-methoxy-benzyl)-piperidin-4-yl]-2-(4-sulfamoyl-phenoxy)-acetamide

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeROTATING ANODE
Source detailsRIGAKU MICROMAX-007 HF
Temperature [K]180
Detector technologyIMAGE PLATE
Collection date2004-10-11
DetectorRIGAKU RAXIS V
Wavelength(s)1.54
Spacegroup nameC 2 2 21
Unit cell lengths103.645, 127.836, 76.561
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution6.000 - 1.900
Rwork0.208
R-free0.23000
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)2p8h
RMSD bond length0.006
RMSD bond angle1.300
Data reduction softwared*TREK
Data scaling softwared*TREK
Phasing softwareAMoRE
Refinement softwareCNX (2005)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]50.0001.970
High resolution limit [Å]1.9001.900
Rmerge0.0940.454
Number of reflections40419
Completeness [%]100.0
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP52950.1M HEPES (pH 7.5), 1.5M Li2SO4, pH 5.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K

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