4BEK

CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH CHEMICAL LIGAND

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	CCD
Collection date	2008-12-15
Detector	MARRESEARCH
Spacegroup name	P 61 2 2
Unit cell lengths	103.592, 103.592, 166.710
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.860 - 2.390
R-factor	0.20705
Rwork	0.205
R-free	0.23910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3zmg
RMSD bond length	0.012
RMSD bond angle	1.280
Data reduction software	XDS
Data scaling software	SADABS
Phasing software	PHASER
Refinement software	REFMAC (5.5.0070)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.860	2.480
High resolution limit [Å]	2.390	2.390
Rmerge	0.120	0.820
Number of reflections	21558
<I/σ(I)>	17.85	2.65
Completeness [%]	99.8	98.7
Redundancy	14.12	13.38

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	CRYSTALLIZATION CONDITIONS: 2.5M SODIUM FORMATE, 100MM HEPES, PH 7.0, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 298K