2ZJJ

Crystal structure of the human BACE1 catalytic domain in complex with 4-(4-fluoro-benzyl)-piperazine-2-carboxylic acid (2-mercapto-ethyl)-amide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	180
Detector technology	CCD
Collection date	2004-06-04
Detector	ADSC QUANTUM 210
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	47.210, 93.289, 100.329
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.200
R-factor	0.231
Rwork	0.229
R-free	0.26859
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2p8h
RMSD bond length	0.006
RMSD bond angle	0.873
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	AMoRE
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall
Low resolution limit [Å]	20.000
High resolution limit [Å]	2.200
Number of reflections	18114

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	295	0.1M imidazole pH 8.0, 0.2M Ca(OAC)2, 10% PEG 8000, VAPOR DIFFUSION, SITTING DROP, temperature 295K