7D5U

BACE2 xaperone complex with N-{3-[(9S)-7-amino-2,2-difluoro-9-(prop-1-yn-1-yl)-6-oxa-8-azaspiro[3.5]non-7-en-9-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-11-18
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.999999701977
Spacegroup name	P 21 21 21
Unit cell lengths	62.926, 74.339, 108.389
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.310 - 2.040
R-factor	0.2097
Rwork	0.207
R-free	0.25380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	not available
RMSD bond length	0.046
RMSD bond angle	3.506
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	61.310	61.310	2.290
High resolution limit [Å]	2.040	13.440	2.040
Rmerge	0.039	0.018	0.489
Rmeas	0.045	0.021	0.570
Total number of observations	137754
Number of reflections	31792	136	8368
<I/σ(I)>	18.57	61.45	3.05
Completeness [%]	96.0	92.5	87.7
Redundancy	4.333	3.897	3.689
CC(1/2)	0.999	0.998	0.910

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	293K