4X2L

Crystal structure of human BACE-1 bound to Compound 6

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	2013-06-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0000
Spacegroup name	P 61 2 2
Unit cell lengths	103.420, 103.420, 168.330
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	89.570 - 2.550
R-factor	0.191
Rwork	0.188
R-free	0.23850
RMSD bond length	0.010
RMSD bond angle	1.120
Data scaling software	SCALA (3.3.16)
Refinement software	BUSTER-TNT (BUSTER 2.11.5)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	168.327	168.327	2.690
High resolution limit [Å]	2.550	8.070	2.550
Rmerge		0.032	0.420
Rmeas	0.098
Rpim	0.023	0.009	0.143
Total number of observations	307377	10699	26306
Number of reflections	18008
<I/σ(I)>	28.5	67.9	4.7
Completeness [%]	100.0	99.9	100
Redundancy	17.1	15.5	10.3

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)