5N7N

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-09-30
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.07161
Spacegroup name	P 1 21 1
Unit cell lengths	95.322, 94.981, 106.170
Unit cell angles	90.00, 99.28, 90.00

Refinement procedure

Resolution	45.870 - 2.300
R-factor	0.22218
Rwork	0.220
R-free	0.25999
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.009
RMSD bond angle	1.450
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.870	2.440
High resolution limit [Å]	2.300	2.300
Rmerge	0.069	0.479
Number of reflections	82782
<I/σ(I)>	14.81	2.79
Completeness [%]	99.7	99.3
Redundancy	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	1:1 PROTEIN (10 MG/ML IN 2 MM BIS- TRIS, PH 6.5, 20 MM SODIUM CHLORIDE) TO RESERVOIR (0.085 M TRIS-HCL, PH 8.0, 1.7 M AMMONIUM SULFATE, 1 MM DTT), CRYOCOOLED IN MOTHER LIQUOR, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 291K