3OHH

Crystal structure of beta-site app-cleaving enzyme 1 (bace-wt) complex with bms-681889 aka n~1~-butyl-5-cyano- n~3~-((1s,2r)-1-(3,5-difluorobenzyl)-2-hydroxy-3-((3- methoxybenzyl)amino)propyl)-n~1~-methyl-1h-indole-1,3- dicarboxamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2003-10-15
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.541
Spacegroup name	C 1 2 1
Unit cell lengths	92.177, 86.551, 130.448
Unit cell angles	90.00, 100.45, 90.00

Refinement procedure

Resolution	50.000 - 2.010
R-factor	0.1727
Rwork	0.171
R-free	0.21330
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.134
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.080
High resolution limit [Å]	2.010	4.330	2.010
Rmerge	0.068	0.030	0.361
Number of reflections	66806
<I/σ(I)>	11
Completeness [%]	99.1	99.4	91.6
Redundancy	4.6	4.7	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.2	298	PEG 8000, 0.1M Na Cacodylate pH 6.2, 0.2M Ammonium Sulfate, vapor diffusion, temperature 298K