6BFE

BACE crystal structure with hydroxy pyrrolidine inhibitor

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	2004-07-21
Detector	MAR CCD 165 mm
Wavelength(s)	0.9793
Spacegroup name	P 21 21 21
Unit cell lengths	86.285, 89.288, 131.177
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.500 - 1.510
R-factor	0.173
Rwork	0.173
R-free	0.20000
RMSD bond length	0.011
RMSD bond angle	1.110
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	CNX
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall
Low resolution limit [Å]	15.500
High resolution limit [Å]	1.260
Number of reflections	250644
<I/σ(I)>	6.6
Completeness [%]	95.0
Redundancy	7.45

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		276	17% PEG 8000, 0.2M ammonium sulfate, 0.1% cacodylate, pH 7.4