8QKB

Crystal structure of human cathepsin L in complex with the vinyl sulfone inhibitor K777

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	2023-09-03
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.033
Spacegroup name	P 1
Unit cell lengths	56.990, 62.440, 67.750
Unit cell angles	105.41, 93.65, 115.53

Refinement procedure

Resolution	44.190 - 1.600
R-factor	0.1576
Rwork	0.157
R-free	0.18670
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.043
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.18_3861)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.200	1.660
High resolution limit [Å]	1.600	1.600
Rmeas	0.078	0.292
Number of reflections	96403	10046
<I/σ(I)>	21.91
Completeness [%]	91.7	91.8
Redundancy	10.6
CC(1/2)	0.999	0.974

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	293	Mature cathepsin L at a concentration of 7 mg/ml was equilibrated against 27% w/v PEG 8000, 1 mM TCEP and 0.1 M sodium acetate at pH 4.0. Crystals, which grew at 293 K to final size after approximately 3 days, were transferred to a compound soaking solution containing 22% w/v PEG 8000, 1 mM TCEP and 0.1 M sodium acetate at pH 4.0 as well as 5% v/v DMSO and 10% v/v PEG 400.