8HET

Crystal structure of CTSL in complex with E64d

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	2022-01-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9784
Spacegroup name	P 21 21 21
Unit cell lengths	46.542, 47.705, 100.362
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.220 - 2.000
R-factor	0.1859
Rwork	0.183
R-free	0.21330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5maj
RMSD bond length	0.006
RMSD bond angle	0.898
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]	42.220	42.220	2.120
High resolution limit [Å]	2.000	5.960	2.000
Rmerge	0.114	0.038	0.944
Rmeas	0.118	0.040	0.984
Number of reflections	15716	666	2483
<I/σ(I)>	17.77
Completeness [%]	100.0
Redundancy	12.81
CC(1/2)	0.999	0.999	0.845

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	100mM Citric acid, 3M Sodium chloride, pH 3.5