8HEN

Crystal structure of CTSB in complex with 212-148

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL10U2
Synchrotron site	SSRF
Beamline	BL10U2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-08-17
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9790
Spacegroup name	P 21 21 21
Unit cell lengths	31.477, 81.597, 94.687
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.470 - 1.950
R-factor	0.1901
Rwork	0.185
R-free	0.23150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ay2
RMSD bond length	0.008
RMSD bond angle	0.967
Data reduction software	XDS (2020-12-02)
Data scaling software	XDS (2020-12-02)
Phasing software	PHENIX (1.20.1-4487-000)
Refinement software	PHENIX (1.20.1-4487-000)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.470	37.470	2.070
High resolution limit [Å]	1.950	5.790	1.950
Rmerge	0.148	0.042	0.871
Rmeas	0.162	0.047	0.974
Number of reflections	18398	797	2854
<I/σ(I)>	12.19
Completeness [%]	99.5
Redundancy	6.09
CC(1/2)	0.996	0.999	0.839

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2 M Magnesium chloride hexahydrate, 0.1 M NaAc pH 5.2, 28% w/v PEG 3350