3CKR

Crystal structure of BACE-1 in complex with inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 4A
Synchrotron site	PAL/PLS
Beamline	4A
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 210
Wavelength(s)	1.000
Spacegroup name	C 1 2 1
Unit cell lengths	224.457, 108.126, 61.135
Unit cell angles	90.00, 100.87, 90.00

Refinement procedure

Resolution	19.960 - 2.700
Rwork	0.251
R-free	0.25700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.600
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	2.800
High resolution limit [Å]	2.700	5.770	2.700
Rmerge	0.148	0.097	0.391
Number of reflections	35675
<I/σ(I)>	4.2
Completeness [%]	91.5	99.5	66.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP			vapor diffusion, sitting drop