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 |