6FGY

Crystal Structure of Human BACE-1 in Complex with amino-1,4-oxazine compound 4

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	2009-02-02
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.00000
Spacegroup name	P 21 21 21
Unit cell lengths	48.056, 76.738, 104.214
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.790 - 1.540
Rwork	0.204
R-free	0.22600
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.004
RMSD bond angle	0.900
Data reduction software	XDS (August 18, 2006)
Data scaling software	XSCALE (August 18, 2006)
Phasing software	CNX (2002)
Refinement software	CNX (2002)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	61.790	1.590
High resolution limit [Å]	1.540	1.540
Rmerge	0.052	0.477
Rmeas	0.058	0.032
Number of reflections	57667	419
<I/σ(I)>	16.23	2.74
Completeness [%]	99.7	99.5
Redundancy	5.25	4.04

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	292	15% PEG 1,500 in water