3UDQ

Crystal Structure of BACE with Compound 13

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E
Temperature [K]	100
Detector technology	CCD
Collection date	2011-04-08
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	C 2 2 21
Unit cell lengths	74.467, 103.824, 100.052
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.910 - 2.730
R-factor	0.1592
Rwork	0.155
R-free	0.24350
Structure solution method	RIGID BODY REFINEMENT
RMSD bond length	0.010
RMSD bond angle	1.200
Data reduction software	d*TREK
Data scaling software	SCALA (3.3.16)
Phasing software	autoBUSTER
Refinement software	BUSTER-TNT (BUSTER 2.11.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.052	100.052	2.880
High resolution limit [Å]	2.729	8.630	2.729
Rmerge		0.022	0.442
Total number of observations		1584	7405
Number of reflections	10639
<I/σ(I)>	15.1	29.1	1.8
Completeness [%]	99.9	97.6	99.9
Redundancy	4.8	4.2	4.8

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