8HEI

Crystal structure of CTSB 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	2022-08-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9785
Spacegroup name	P 21 21 21
Unit cell lengths	31.115, 81.509, 94.106
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.810 - 1.550
R-factor	0.1516
Rwork	0.150
R-free	0.17260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ay2
RMSD bond length	0.006
RMSD bond angle	0.905
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]	30.810	30.810	1.640
High resolution limit [Å]	1.550	4.640	1.550
Rmerge	0.142	0.058	0.625
Rmeas	0.149	0.061	0.661
Number of reflections	34825	1467	5357
<I/σ(I)>	15.92
Completeness [%]	97.6
Redundancy	10.41
CC(1/2)	0.998	0.998	0.888

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2 M Ammonium acetate, 0.1 M Sodium acetate trihydrate pH 4.6, 30% w/v Polyethylene glycol 4,000