7B1P

Crystal Structure of Human BACE-1 in Complex with Compound 38a (NB-854)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2010-01-04
Detector	RIGAKU SATURN 92
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	48.576, 74.805, 104.974
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	60.920 - 1.770
Rwork	0.186
R-free	0.21100
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4d88
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]	60.920	60.920	1.830
High resolution limit [Å]	1.770	9.540	1.770
Rmerge	0.051	0.042	0.166
Rmeas	0.056	0.049	0.209
Number of reflections	34586	275	1859
<I/σ(I)>	24.66	39.54	5.89
Completeness [%]	90.8	94.2	52.1
Redundancy	5.998	4.989	2.431

Crystallization Conditions

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