8OZA

Human cathepsin L in complex with covalently bound CA-074 methyl ester

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	2022-10-03
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.033
Spacegroup name	P 1
Unit cell lengths	57.030, 62.240, 67.540
Unit cell angles	105.39, 93.75, 115.43

Refinement procedure

Resolution	49.510 - 1.800
R-factor	0.1681
Rwork	0.167
R-free	0.19750
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.217
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX (1.20-4459-9999)
Refinement software	PHENIX (1.18_3861)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.510	1.850
High resolution limit [Å]	1.800	1.800
Rmeas	0.261
Number of reflections	69325	5241
<I/σ(I)>	9.09	1.97
Completeness [%]	94.3	90.1
Redundancy	10.5
CC(1/2)	0.995	0.755

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		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.