7D5B

BACE2 xaperone complex with N-{3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-5,6-dihydro-2H-1lambda6,2,4-thiadiazin-5-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide

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	2018-10-05
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.00000
Spacegroup name	P 21 21 21
Unit cell lengths	63.807, 74.396, 110.408
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.700 - 1.310
R-factor	0.1966
Rwork	0.195
R-free	0.22170
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.635
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	61.700	61.700	1.560
High resolution limit [Å]	1.310	9.160	1.310
Rmerge	0.040	0.031	0.493
Rmeas	0.051	0.039	0.640
Total number of observations	283826
Number of reflections	121628	315	49931
<I/σ(I)>	11.26	35.05	1.95
Completeness [%]	96.0	71.4	97.6
Redundancy	2.334	2.416	2.278
CC(1/2)	0.998	0.994	0.808

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	22.5 % PEG1500, 0.01 M Na Acetate pH 4.5, 0.06 M Na Citrate