8B5F

Human cathepsin B in complex with the carbamate inhibitor 31

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	30.573, 81.565, 93.520
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.760 - 1.700
R-factor	0.1762
Rwork	0.175
R-free	0.20510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8b4t
RMSD bond length	0.011
RMSD bond angle	1.667
Data reduction software	XDS (1.12)
Data scaling software	XSCALE (20220220)
Phasing software	MOLREP (11.7.02)
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.760	46.760	1.800
High resolution limit [Å]	1.700	5.070	1.700
Rmerge	0.247	0.054	3.160
Rmeas	0.257	0.057	3.291
Total number of observations	342373
Number of reflections	26540	1112	4187
<I/σ(I)>	9.34	37.07	0.83
Completeness [%]	99.9	99.7	99.7
Redundancy	12.9	11.38	12.851
CC(1/2)	0.997	0.999	0.330

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	291	0.1 M Sodium Acetate pH 5.5, 30% PEG 5000 MME