3ZKS

BACE2 XAPERONE COMPLEX WITH 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	2011-09-03
Detector	DECTRIS PILATUS 6M
Spacegroup name	P 21 21 21
Unit cell lengths	64.101, 74.764, 108.721
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.420 - 2.110
R-factor	0.21115
Rwork	0.208
R-free	0.26041
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3zkq
RMSD bond length	0.010
RMSD bond angle	1.449
Data reduction software	XDS
Data scaling software	SADABS
Phasing software	PHASER
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.400	2.210
High resolution limit [Å]	2.110	2.110
Rmerge	0.170	0.760
Number of reflections	28977
<I/σ(I)>	8.2	1.26
Completeness [%]	94.0	100
Redundancy	6.1	6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1				25% PEG1500