4KE0

Crystal structure of BACE1 in complex with hydroxyethylamine-macrocyclic inhibitor 13

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2011-10-27
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	82.245, 103.490, 100.858
Unit cell angles	90.00, 105.10, 90.00

Refinement procedure

Resolution	44.000 - 2.300
R-factor	0.1725
Rwork	0.171
R-free	0.20780
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	1.164
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	REFMAC
Refinement software	REFMAC

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	0.082	0.054	0.486
Number of reflections	72412
<I/σ(I)>	16.1
Completeness [%]	99.8	99.9	99.6
Redundancy	3.8	3.7	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	298	18% PEG 8000, 0.3 M lithium sulfate, 0.1 M sodium citrate, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K