4DJW

Structure of BACE Bound to 2-imino-3-methyl-5-phenyl-5-(3-(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 IV++
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	86.550, 89.639, 131.013
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.490 - 1.900
R-factor	0.1729
Rwork	0.171
R-free	0.20110
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.030
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	BUSTER-TNT

Data quality characteristics

	Overall
Low resolution limit [Å]	20.000
High resolution limit [Å]	1.900
Number of reflections	80931
Completeness [%]	99.9

Crystallization Conditions

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