3CKP

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	224.064, 105.654, 63.700
Unit cell angles	90.00, 101.47, 90.00

Refinement procedure

Resolution	19.970 - 2.300
Rwork	0.245
R-free	0.30400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.500
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]	30.000	30.000	2.380
High resolution limit [Å]	2.300	4.950	2.300
Rmerge	0.098	0.054	0.404
Number of reflections	61354
<I/σ(I)>	6.3
Completeness [%]	94.9	99.8	78.5
Redundancy	3.6	3.7	3.2

Crystallization Conditions

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