6EQM

Crystal Structure of Human BACE-1 in Complex with CNP520

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	2013-03-02
Detector	PSI PILATUS 6M
Wavelength(s)	0.99997
Spacegroup name	P 21 21 21
Unit cell lengths	47.660, 76.650, 104.540
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.770 - 1.350
R-factor	0.1844
Rwork	0.184
R-free	0.20010
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	in house structure
RMSD bond length	0.010
RMSD bond angle	1.090
Data reduction software	XDS (Sept. 26, 2012)
Data scaling software	XSCALE (July 4, 2012)
Phasing software	BUSTER (2.11.4)
Refinement software	BUSTER (2.11.4)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.770	19.770	1.390
High resolution limit [Å]	1.350	6.040	1.350
Rmerge	0.052	0.029	1.153
Rmeas	0.056	0.032	1.251
Number of reflections	83784	1065	6037
<I/σ(I)>	16.7	46.58	1.68
Completeness [%]	98.8	99.3	97.6
Redundancy	6.509	6.337	6.549
CC(1/2)	0.999	0.999	0.684

Crystallization Conditions

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