2VJ6

Human BACE-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-(ethylamino)-5-(2-oxo-1-pyrrolidinyl)benzamide

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	2002-10-07
Detector	ADSC CCD
Spacegroup name	P 21 21 21
Unit cell lengths	48.482, 76.762, 104.890
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 1.800
Rwork	0.187
R-free	0.21200
Structure solution method	OTHER
Starting model (for MR)	NONE
RMSD bond length	0.004
RMSD bond angle	0.900
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	CNX (2000)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	1.830
High resolution limit [Å]	1.800	1.800
Rmerge	0.050	0.220
Number of reflections	36075
<I/σ(I)>	24.9	7.8
Completeness [%]	97.3	97
Redundancy	4.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	CRYSTALS GROWN BY VAPOUR DIFFUSION AT 20C USING STREAK SEEDING, WITH 10% PEG8000 AND 0.1M GLYCINE PH 3.2