5MCQ

CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH ACTIVE SITE AND EXOSITE BINDING PEPTIDE INHIBITOR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-02-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0000
Spacegroup name	P 32 2 1
Unit cell lengths	101.930, 101.930, 116.350
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.580 - 1.820
R-factor	0.18007
Rwork	0.178
R-free	0.22424
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	unpublished structure
RMSD bond length	0.020
RMSD bond angle	1.932
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.580	1.910
High resolution limit [Å]	1.820	1.820
Number of reflections	63008
<I/σ(I)>	16.7	1.3
Completeness [%]	99.9	99.9
Redundancy	10.24	10.13

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	295	0.1M magnesium acetate, 0.1M sodium acetate, 8% (w/v) PEG8000