3UDJ

Crystal Structure of BACE with Compound 5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2008-08-22
Detector	RIGAKU RAXIS
Wavelength(s)	1.5418
Spacegroup name	C 2 2 21
Unit cell lengths	75.113, 104.016, 100.847
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.480 - 1.800
R-factor	0.209
Rwork	0.207
R-free	0.24870
Structure solution method	RIGID BODY REFINEMENT
RMSD bond length	0.010
RMSD bond angle	1.173
Data reduction software	d*TREK (9.6L)
Data scaling software	d*TREK (9.6L)
Refinement software	REFMAC (5.4.0069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.650	38.650	1.860
High resolution limit [Å]	1.800	3.880	1.800
Rmerge	0.050	0.029	0.356
Total number of observations		18190	11991
Number of reflections	36322
<I/σ(I)>	12.5	36	3
Completeness [%]	99.4	99.4	95
Redundancy	4.62	4.66	3.48

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		298	protein in sodium borate, pH 8.5, reservoir: 30% PEG200, 0.1 M sodium acetate, pH 5.2-5.4, VAPOR DIFFUSION, temperature 298K