4EXG

Design and synthesis of potent hydroxyethylamine (hea) bace-1 inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Detector technology	CCD
Collection date	2010-01-28
Detector	ADSC QUANTUM 1
Wavelength(s)	1.072
Spacegroup name	P 21 21 21
Unit cell lengths	48.223, 76.371, 104.377
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.630 - 1.800
R-factor	0.1808
Rwork	0.178
R-free	0.22740
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.026
RMSD bond angle	2.188
Data reduction software	MOSFLM
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall
Low resolution limit [Å]	63.630
High resolution limit [Å]	1.800
Rmerge	0.059
Number of reflections	29977
Completeness [%]	94.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5	299	16%PEG1000,0.1 M NAacetate,5 % Glycerol, pH 5.0, VAPOR DIFFUSION, temperature 299K