8B4T

Human cathepsin B in complex with the carbamate inhibitor 7

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.918
Spacegroup name	P 21 21 21
Unit cell lengths	30.750, 81.550, 93.460
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.730 - 1.450
R-factor	0.1788
Rwork	0.177
R-free	0.20810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ipp
RMSD bond length	0.013
RMSD bond angle	1.801
Data reduction software	XDS (3.1.5)
Data scaling software	XSCALE
Phasing software	MOLREP (11.7.03)
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.730	46.730	1.540
High resolution limit [Å]	1.450	4.330	1.450
Rmerge	0.176	0.048	3.120
Rmeas	0.183	0.050	3.250
Number of reflections	42360	1745	6631
<I/σ(I)>	11.36	48.16	0.78
Completeness [%]	98.8	98.4	96.9
Redundancy	12.968	11.392	12.544
CC(1/2)	0.998	0.998	0.397

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	291	0.1 M Sodium Acetate pH 5.5, 20% PEG 2000 MME