3S7M

Pyrazolyl and Thienyl Aminohydantoins as Potent BACE1 Inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Detector technology	CCD
Collection date	2003-10-22
Detector	BRUKER SMART 6000
Wavelength(s)	1.54
Spacegroup name	C 1 2 1
Unit cell lengths	72.389, 103.979, 50.137
Unit cell angles	90.00, 94.90, 90.00

Refinement procedure

Resolution	19.982 - 2.200
R-factor	0.1856
Rwork	0.182
R-free	0.24460
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.570
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.280
High resolution limit [Å]	2.200	2.200
Number of reflections	16466
Completeness [%]	87.7	74.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1