9G6A

Peptide-Small Molecule Hybrids as Novel Selective Irreversible Cathepsin-K Inhibitors in Primary Osteoclasts and Human Lung Cancer Tissue

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 11.2C
Synchrotron site	ELETTRA
Beamline	11.2C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-12-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.92
Spacegroup name	P 61 2 2
Unit cell lengths	74.370, 74.370, 336.420
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.520 - 1.990
R-factor	0.1804
Rwork	0.180
R-free	0.20560
Structure solution method	FOURIER SYNTHESIS
Data reduction software	XDS (Jan 10, 2022)
Data scaling software	XDS (Jan 10, 2022)
Phasing software	FFT (v1.0)
Refinement software	MAIN (July 4, 2024)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.520	2.120
High resolution limit [Å]	1.990	1.990
Rmerge	0.127	0.713
Number of reflections	38918	6140
<I/σ(I)>	12.6
Completeness [%]	99.9	99.8
Redundancy	35.5	34.9
CC(1/2)	0.940	0.944

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	6	293	20 % PEG-3350, 0.2 M CaCl2