9HK2

Crystal structure of cathepsin D from Schistosoma mansoni

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	PIXEL
Collection date	2020-12-14
Detector	DECTRIS PILATUS 300K
Wavelength(s)	0.9184
Spacegroup name	H 3 2
Unit cell lengths	202.485, 202.485, 104.271
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.852 - 3.292
Rwork	0.269
R-free	0.28070
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	2.022
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0430 (refmacat 0.4.88))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.852	44.790	3.420
High resolution limit [Å]	3.200	9.050	3.200
Rmerge	0.535	0.072	4.093
Rmeas	0.589	0.079	4.503
Rpim	0.244	0.033	1.862
Number of reflections	13135	637	2447
<I/σ(I)>	9.3
Completeness [%]	100.0	99.3	100
Redundancy	11.1	10.2	11.1
CC(1/2)	0.974	0.996	0.323

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293.15	0.1 M Tris-HCl buffer pH 7,5 0.2M Li2SO4 25% PEG3350 The crystallization drop was composed of 2 ul protein solution + 0.8 ul precipitant solution + 0.2 ul seed stock.