4DJU

Structure of BACE Bound to 2-imino-3-methyl-5,5-diphenylimidazolidin-4-one

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	95
Detector technology	IMAGE PLATE
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	86.291, 89.139, 131.213
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.860 - 1.800
R-factor	0.1866
Rwork	0.185
R-free	0.20710
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.010
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	BUSTER-TNT

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	1.830
High resolution limit [Å]	1.800	4.860	1.800
Rmerge	0.089	0.052	0.497
Number of reflections	94197
<I/σ(I)>	10.2
Completeness [%]	100.0	99.6	100

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Hanging Drop		277	Hanging Drop, temperature 277K