9GJ2

Crystal structure of human cathepsin S produced in insect cells in complex with ketoamide 13b

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-05-03
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.033190
Spacegroup name	P 41 2 2
Unit cell lengths	86.102, 86.102, 152.045
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.520 - 1.150
R-factor	0.1514
Rwork	0.151
R-free	0.16180
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.745
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.21.1-5286_9999)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.520	1.160
High resolution limit [Å]	1.150	1.150
Rmeas	0.083
Number of reflections	353434	4119
<I/σ(I)>	15.22
Completeness [%]	91.1
Redundancy	11.7
CC(1/2)	0.999	0.215

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Cathepsin S (7 mg/ml) was mixed with an equal volume of reservoir and equilibrated against 20% (w/v) PEG4000, 0.2 M ammonium sulfate, 0.1 M sodium citrate pH 4.6. Crystals were soaked with ketoamide 13b in the presence of 5% (v/v) DMSO.