3INE

Bace1 with the aminohydantoin Compound S-34

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	93
Collection date	2002-11-13
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	73.137, 104.330, 49.551
Unit cell angles	90.00, 94.69, 90.00

Refinement procedure

Resolution	? - 1.996
R-factor	0.2221
Rwork	0.219
R-free	0.27580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1w50
RMSD bond length	0.005
RMSD bond angle	0.940
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	PHENIX ((phenix.refine))

Data quality characteristics

	Overall
High resolution limit [Å]	1.996
Number of reflections	23067

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.4	293	8% PEG 3350, 100 mM NaAcetate, pH 5.4, VAPOR DIFFUSION, HANGING DROP, temperature 293K