7B1E

BACE1 IN COMPLEX WITH compound 3 (NB-641)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	CCD
Collection date	2008-01-31
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0016
Spacegroup name	P 21 21 21
Unit cell lengths	48.686, 73.575, 103.983
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.820 - 1.620
Rwork	0.189
R-free	0.21100
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.004
RMSD bond angle	0.900
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.820	37.820	1.660
High resolution limit [Å]	1.620	8.390	1.620
Rmerge	0.057	0.031	0.463
Rmeas	0.063	0.035	0.512
Number of reflections	48045	304	3330
<I/σ(I)>	16.04	33.71	3.98
Completeness [%]	99.5	73.6	99.9
Redundancy	5.429	4.28	5.43

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.2	292	15% PEG 1,500 in water