4OC6

Structure of Cathepsin D with inhibitor 2-bromo-N-[(2S,3S)-4-{[2-(2,4-dichlorophenyl)ethyl][3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]amino}-3-hydroxy-1-(3-phenoxyphenyl)butan-2-yl]-4,5-dimethoxybenzamide

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
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.999
Spacegroup name	P 61 2 2
Unit cell lengths	77.022, 77.022, 251.586
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.760 - 2.640
R-factor	0.211
Rwork	0.207
R-free	0.28180
RMSD bond length	0.010
RMSD bond angle	1.220
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	BUSTER (2.11.4)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	66.670	2.780
High resolution limit [Å]	2.640	2.640
Rmerge	0.041	0.850
Number of reflections	13822
<I/σ(I)>		1.99
Completeness [%]	98.6	99.9
Redundancy	5.3	5.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5.5	298	PEG 3350, pH 5.5, VAPOR DIFFUSION, temperature 298K