4WY6

Crystal structure of human BACE-1 bound to Compound 36

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-07-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0000
Spacegroup name	P 61 2 2
Unit cell lengths	102.871, 102.871, 170.884
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	27.410 - 2.100
R-factor	0.1858
Rwork	0.185
R-free	0.20090
RMSD bond length	0.010
RMSD bond angle	1.060
Data scaling software	Aimless (0.3.5)
Refinement software	BUSTER-TNT (BUSTER 2.11.5)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	89.090	2.420
High resolution limit [Å]	2.100	2.100
Rmerge	0.139	0.901
Rpim	0.034	0.215
Total number of observations	581013	206184
Number of reflections	31982
<I/σ(I)>	15.5	3.4
Completeness [%]	100.0	100
Redundancy	18.2	18.8
CC(1/2)	0.998	0.875

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.9	298	20% PEG5000MME 200 mM NaI, 200 mM NaCitrate, PH 6.9, BACE (8.3 mg/ml in 20 mM Tris, 250 mM NaCl, pH 7.5)