4ZPE

BACE1 in complex with 4-(cyclohexylamino)-1-(3-fluorophenyl)-8-(3-isopropoxybenzyl)-1,3,8-triazaspiro[4.5]dec-3-en-2-one

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2005-03-01
Detector	ADSC QUANTUM 210
Wavelength(s)	1
Spacegroup name	C 2 2 21
Unit cell lengths	104.124, 127.997, 76.738
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.890 - 1.700
R-factor	0.1886
Rwork	0.188
R-free	0.20410
RMSD bond length	0.010
RMSD bond angle	1.060
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	BUSTER-TNT (2.11.4)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.760
High resolution limit [Å]	1.700	3.661	1.700
Rmerge	0.044	0.032	0.254
Total number of observations	328947
Number of reflections	56154
<I/σ(I)>	20	36.3	6
Completeness [%]	99.1	95	100
Redundancy	5.9	5.8	5.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	1.5M LITHIUM SULFATE, 0.1M HEPES BUFFER PH 7.50