3QBH

Structure based design, synthesis and SAR of cyclic hydroxyethylamine (HEA) BACE-1 inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	CCD
Collection date	2005-04-21
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97629
Spacegroup name	P 1 21 1
Unit cell lengths	82.003, 103.062, 100.904
Unit cell angles	90.00, 103.98, 90.00

Refinement procedure

Resolution	80.000 - 2.240
R-factor	0.2
Rwork	0.197
R-free	0.21900
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.006
RMSD bond angle	1.300
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	CNX
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	80.000	80.000	2.330
High resolution limit [Å]	2.240	12.200	2.240
Rmerge	0.063	0.042	0.341
Number of reflections	78093	386	8617
<I/σ(I)>	18.6	32	6
Completeness [%]	99.6	73.5	99
Redundancy	7.6	5.5	7.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	292	1.0M Ammonium phosphate, 0.1M sodium citrate pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 292K