3BRA

BACE-1 complexed with compound 1

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
Wavelength(s)	0.95
Spacegroup name	P 61 2 2
Unit cell lengths	102.967, 102.967, 170.495
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.390 - 2.300
Rwork	0.222
R-free	0.26356
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	UNPUBLISHED ROCHE BACE-1 STRUCTURE
RMSD bond length	0.008
RMSD bond angle	1.065
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	24188
<I/σ(I)>	11.7	7.2
Completeness [%]	99.1	99.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	2.5M sodium formate, 100mM HEPES, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K