4DJY

Structure of BACE Bound to (R)-5-cyclopropyl-2-imino-3-methyl-5-(3-(5-(prop-1-yn-1-yl)pyridin-3-yl)phenyl)imidazolidin-4-one

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	95
Detector technology	IMAGE PLATE
Detector	RIGAKU RAXIS HTC
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	86.613, 89.398, 131.072
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.900 - 1.860
R-factor	0.1825
Rwork	0.181
R-free	0.20920
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.970
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	1.890
High resolution limit [Å]	1.860	5.020	1.860
Rmerge	0.067	0.029	0.481
Number of reflections	81521
<I/σ(I)>	9.5
Completeness [%]	94.8	99	98
Redundancy	2.9	3.3	2.7

Crystallization Conditions

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