4KE1

Crystal structure of BACE1 in complex with hydroxyethylamine-macrocyclic inhibitor 19

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2007-11-14
Detector	MAR CCD 165 mm
Wavelength(s)	0.9793
Spacegroup name	P 61 2 2
Unit cell lengths	102.480, 102.480, 169.495
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.270 - 1.910
R-factor	0.2167
Rwork	0.215
R-free	0.24610
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	1.218
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.5)
Phasing software	REFMAC
Refinement software	REFMAC

Data quality characteristics

	Overall
Low resolution limit [Å]	28.270
High resolution limit [Å]	1.910
Rmerge	0.084
Number of reflections	41330
<I/σ(I)>	16.9
Completeness [%]	99.3
Redundancy	14.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.6	298	21% PEG 5000 MME, 0.2 M sodium citrate, 0.2 M ammonium iodide, pH 6.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K