8A5B

Crystal structure of human cathepsin L in complex with covalently bound MG-101

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	2021-11-12
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.033
Spacegroup name	P 1
Unit cell lengths	57.240, 62.200, 67.240
Unit cell angles	105.35, 93.25, 115.81

Refinement procedure

Resolution	49.250 - 1.800
R-factor	0.1793
Rwork	0.178
R-free	0.22450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3of9
RMSD bond length	0.011
RMSD bond angle	1.093
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX (1.13-2998_9999)
Refinement software	PHENIX (1.18_3861)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.250	1.870
High resolution limit [Å]	1.800	1.800
Number of reflections	73714	7195
<I/σ(I)>	7.59
Completeness [%]	99.3
Redundancy	17.3
CC(1/2)	0.970	0.720

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.