5N71

CRYSTAL STRUCTURE OF MATURE CATHEPSIN D FROM THE TICK IXODES RICINUS (IRCD1)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	CCD
Collection date	2015-12-15
Detector	RAYONIX MX-225
Wavelength(s)	0.918410
Spacegroup name	P 41 21 2
Unit cell lengths	98.156, 98.156, 90.795
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.080 - 1.880
R-factor	0.19933
Rwork	0.198
R-free	0.22441
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.014
RMSD bond angle	1.552
Data reduction software	XDS
Data scaling software	XDS
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.080	1.990
High resolution limit [Å]	1.880	1.880
Rmerge	0.085	0.948
Number of reflections	36745
<I/σ(I)>	16.16	2.33
Completeness [%]	99.6	98
Redundancy	7.98

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	CRYSTALLIZATION CONDITIONS: 1:1 PROTEIN (6 MG/ML IN 2 MM BIS-TRIS, PH 6.5, 20 MM SODIUM CHLORIDE) TO RESERVOIR (0.2 M AMMONIUM SULFATE, 0.1 M SODIUM ACETATE, PH 4.6, 30% PEG2000 MME), CRYOCOOLED IN MOTHER LIQUOR, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 291K