4R8Y

BACE-1 in complex with (R)-4-(2-cyclohexylethyl)-4-(((R)-1-(2-cyclopentylacetyl)pyrrolidin-3-yl)methyl)-1-methyl-5-oxoimidazolidin-2-iminium

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2004-10-13
Detector	ADSC QUANTUM 210
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	86.400, 89.430, 131.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.900 - 1.900
R-factor	0.1757
Rwork	0.174
R-free	0.20510
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	1.060
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	BUSTER-TNT

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	1.930
High resolution limit [Å]	1.900	5.130	1.900
Rmerge	0.084	0.045	0.419
Number of reflections	77043
<I/σ(I)>	10.2
Completeness [%]	95.7	85.3	99.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1