4X6H
Development of N-(Functionalized benzoyl)-homocycloleucyl-glycinonitriles as Potent Cathepsin K Inhibitors.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-03-24 |
| Detector | PSI PILATUS 6M |
| Wavelength(s) | 1.000008 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 36.439, 54.551, 88.015 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 33.668 - 1.000 |
| R-factor | 0.1553 |
| Rwork | 0.155 |
| R-free | 0.16550 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1atk |
| RMSD bond length | 0.022 |
| RMSD bond angle | 2.299 |
| Data reduction software | PROTEUM PLUS (2011.4-1) |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER (2.5.6) |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 1.060 | ||
| High resolution limit [Å] | 1.000 | 2.990 | 1.000 |
| Rmerge | 0.052 | 0.031 | 0.522 |
| Rmeas | 0.057 | 0.034 | 0.593 |
| Total number of observations | 540950 | ||
| Number of reflections | 92375 | 3810 | 12248 |
| <I/σ(I)> | 15.89 | 47.98 | 2.22 |
| Completeness [%] | 96.8 | 99.3 | 80.4 |
| Redundancy | 5.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5 | 295 | 0.1 M Tri-Sodium Citrate, 2.4 M Ammonium Sulfate |
