6E3Z

Structure of Bace-1 in complex with Ligand 8

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2011-10-19
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.99986
Spacegroup name	C 1 2 1
Unit cell lengths	232.178, 100.500, 63.968
Unit cell angles	90.00, 103.22, 90.00

Refinement procedure

Resolution	49.451 - 1.940
R-factor	0.1793
Rwork	0.179
R-free	0.21250
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (1.13.2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.451	49.451	2.140
High resolution limit [Å]	1.940	11.390	1.940
Rmerge	0.044	0.015	0.405
Rmeas	0.051	0.017	0.463
Total number of observations	431560
Number of reflections	104486	547	26382
<I/σ(I)>	18.16	72.64	3.7
Completeness [%]	98.8	96.8	98.3
Redundancy	4.13	4.296	4.193

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.25	293	17% PEG-4000, 0.1 M MES