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4FM7

Crystal Structure of BACE with Compound 14g

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeROTATING ANODE
Source detailsRIGAKU MICROMAX-007 HF
Temperature [K]100
Detector technologyIMAGE PLATE
Collection date2009-11-24
DetectorRIGAKU RAXIS IV++
Wavelength(s)1.5418
Spacegroup nameC 2 2 21
Unit cell lengths74.471, 103.905, 100.682
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution51.880 - 1.560
R-factor0.2291
Rwork0.227
R-free0.26370
Structure solution methodFOURIER SYNTHESIS
RMSD bond length0.010
RMSD bond angle1.170
Data scaling softwareSCALA (3.3.9)
Refinement softwareBUSTER-TNT
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]100.682100.6821.640
High resolution limit [Å]1.5574.9201.557
Rmerge0.0200.307
Total number of observations85498809
Number of reflections51711
<I/σ(I)>18.324.62.6
Completeness [%]92.398.660.8
Redundancy44.61.8
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION29830% PEG 200, 0.1 M sodium acetate, pH 5.2-5.4; protein buffer is NaBorate, pH 8.5, vapor diffusion, temperature 298K

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