3BUF

BACE-1 complexed with compound 2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	CCD
Detector	MAR CCD 165 mm
Spacegroup name	P 61 2 2
Unit cell lengths	102.837, 102.837, 169.274
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.390 - 2.300
R-factor	0.2042
Rwork	0.203
R-free	0.23400
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	1.053
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.380
High resolution limit [Å]	2.300	2.300
Number of reflections	23631
<I/σ(I)>	22.86	4.98
Completeness [%]	97.6	93.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	2.5M SODIUM FORMATE, 100MM HEPES, pH 7.00, VAPOR DIFFUSION, HANGING DROP, temperature 298K