8HE9

Crystal structure of CTSB in complex with K777

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-08-10
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	31.432, 70.497, 93.739
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.030 - 1.550
R-factor	0.1809
Rwork	0.179
R-free	0.20200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ay2
RMSD bond length	0.006
RMSD bond angle	0.914
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]	39.030	39.030	1.640
High resolution limit [Å]	1.550	4.620	1.550
Rmerge	0.057	0.025	0.870
Rmeas	0.060	0.026	0.904
Number of reflections	31146	1308	4925
<I/σ(I)>	23.75
Completeness [%]	99.9
Redundancy	13.26
CC(1/2)	1.000	1.000	0.955

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	17.1 % v/v Polyethylene glycol 600, 50 mM MES pH 5.6, 8.6 % w/v Polyethylene glycol 4,000