7B1Q

Crystal Structure of Human BACE-1 in Complex with Compound NB-360 (compound 54)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2011-02-01
Detector	PSI PILATUS 6M
Wavelength(s)	1.00000
Spacegroup name	P 21 21 21
Unit cell lengths	48.747, 74.158, 104.512
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	60.480 - 1.940
Rwork	0.189
R-free	0.21800
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	CNX
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	60.480	60.480	2.020
High resolution limit [Å]	1.940	10.960	1.940
Rmerge	0.076	0.030	0.393
Rmeas	0.083	0.033	0.426
Total number of observations	182894
Number of reflections	28735	200	3219
<I/σ(I)>	13.89	32.63	3.65
Completeness [%]	99.9	100	100
Redundancy	6.365	5.7	6.717

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	292	15% PEG 1,500 in water