5N70

CRYSTAL STRUCTURE OF MATURE CATHEPSIN D FROM THE TICK IXODES RICINUS (IRCD1) IN COMPLEX WITH THE N-TERMINAL OCTAPEPTIDE OF THE PROPEPTID

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-12-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979402
Spacegroup name	P 41
Unit cell lengths	63.925, 63.925, 80.496
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.200 - 1.810
R-factor	0.18554
Rwork	0.183
R-free	0.23094
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.014
RMSD bond angle	1.658
Data reduction software	XDS
Data scaling software	XDS
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.200	1.900
High resolution limit [Å]	1.800	1.800
Rmerge	0.052	0.630
Number of reflections	30080
<I/σ(I)>	16.18	2.43
Completeness [%]	99.4	96.5
Redundancy	6	5.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291	CRYSTALLIZATION CONDITIONS: 1:1 PROTEIN (5 MG/ML IN 5 MM TRIS-HCL, REMARK 280 PH 7.0, 10% DMSO) TO RESERVOIR (0.2 M SODIUM ACETATE, 0.1 M SODIUM CACODYLATE, PH 6.5, 30% PEG8000), CRYOCOOLED AFTER A QUICK SOAK IN RESERVOIR BUFFER + 25% GLYCEROL, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 291K