5N7Q

CRYSTAL STRUCTURE OF MATURE CATHEPSIN D FROM THE TICK IXODES RICINUS (IRCD1) IN COMPLEX WITH THE INHIBITOR PEPSTATIN A

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	2012-07-12
Detector	RAYONIX MX-225
Wavelength(s)	0.91841
Spacegroup name	P 1 21 1
Unit cell lengths	61.140, 82.820, 61.390
Unit cell angles	90.00, 91.13, 90.00

Refinement procedure

Resolution	61.380 - 1.450
R-factor	0.14629
Rwork	0.145
R-free	0.16646
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	1.500
Data reduction software	MOSFLM
Data scaling software	SCALA
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	61.378	1.530
High resolution limit [Å]	1.455	1.455
Rmerge	0.080	0.227
Number of reflections	104842
<I/σ(I)>	7.2	3.1
Completeness [%]	98.0	98.6
Redundancy	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	291	1:1 PROTEIN (5 MG/ML IN 2.5 MM SODIUM FORMATE, 20 MM SODIUM CHLORIDE) TO RESERVOIR (0.14 M SODIUM CHLORIDE, 0.07 M BIS-TRIS, PH 5.5, 17.5% PEG3350, 1 MM DTT), CRYOCOOLED AFTER A QUICK SOAK IN RESERVOIR BUFFER + 30% PEG3350, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 291K