4LXM

Crystal Structure of Human Beta Secretase in Complex with compound 12a

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	CCD
Collection date	2008-04-09
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.99930
Spacegroup name	P 1 21 1
Unit cell lengths	82.290, 104.447, 100.487
Unit cell angles	90.00, 104.30, 90.00

Refinement procedure

Resolution	16.670 - 2.300
R-factor	0.196
Rwork	0.194
R-free	0.21800
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.005
RMSD bond angle	0.800
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNX (2002)
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.380
High resolution limit [Å]	2.300	4.950	2.300
Rmerge	0.088	0.055	0.451
Number of reflections	73261
<I/σ(I)>	7.9
Completeness [%]	99.5	96.9	99.2
Redundancy	14.8	13.8	14.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	292	1.0M ammonium sulfate in water, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 292K