2ZJL

Crystal structure of the human BACE1 catalytic domain in complex with N-[1-(5-bromo-2,3-dimethoxy-benzyl)-piperidin-4-yl]-4-mercapto-butyramide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	180
Detector technology	CCD
Collection date	2004-04-24
Detector	ADSC QUANTUM 315
Wavelength(s)	1.08
Spacegroup name	P 61 2 2
Unit cell lengths	104.091, 104.091, 167.980
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 2.100
R-factor	0.25951
Rwork	0.258
R-free	0.29051
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2p8h
RMSD bond length	0.006
RMSD bond angle	0.946
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	AMoRE
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.170
High resolution limit [Å]	2.100	2.100
Rmerge	0.065	0.339
Number of reflections	31523
Completeness [%]	98.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	295	0.1M sodium cacodylate pH 6.5, 1.26M ammonium sulfate, VAPOR DIFFUSION, SITTING DROP, temperature 295K