8HFV

Crystal structure of CTSL in complex with K777

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9785
Spacegroup name	C 1 2 1
Unit cell lengths	163.150, 38.300, 147.389
Unit cell angles	90.00, 103.97, 90.00

Refinement procedure

Resolution	47.680 - 2.100
R-factor	0.1984
Rwork	0.197
R-free	0.24200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5maj
RMSD bond length	0.007
RMSD bond angle	0.839
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]	47.680	47.680	2.220
High resolution limit [Å]	2.100	6.240	2.100
Rmerge	0.189	0.066	0.758
Rmeas	0.210	0.074	0.844
Number of reflections	52170	2124	8216
<I/σ(I)>	7.47
Completeness [%]	98.5
Redundancy	5.21
CC(1/2)	0.990	0.997	0.696

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	9% (v/v) 2-propanol, 90mM Sodium cacodylate/ Hydrochloric acid pH 6.5, 180mM Zinc acetate, 0.5% w/v n-dodecyl-N,N-dimethylamine-N-oxide