6QBS

The Alkyne Moiety as a Latent Electrophile in Irreversible Covalent Small Molecule Inhibitors of Cathepsin K

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	2018-12-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 61 2 2
Unit cell lengths	75.350, 75.350, 340.200
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.090 - 1.700
R-factor	0.2043
Rwork	0.204
R-free	0.21020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ftd
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	MAIN

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.090	1.750
High resolution limit [Å]	1.700	1.700
Rmeas	0.177
Number of reflections	64186
<I/σ(I)>	16.3
Completeness [%]	99.9
Redundancy	33.1
CC(1/2)	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295.15	0.2 M CaCl2, 20 % PEG-3350