3TPR

Crystal structure of BACE1 complexed with an inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2008-12-15
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9395
Spacegroup name	P 61 2 2
Unit cell lengths	104.195, 104.195, 169.647
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.120 - 2.550
R-factor	0.231
Rwork	0.229
R-free	0.27320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2b8l
RMSD bond length	0.022
RMSD bond angle	2.023
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	2.550
Number of reflections	18527

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	20-25% (w/v) PEG 5000, monomethyl ether, 200mM ammonium iodide, 200mM sodium citrate, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K