4X6I
Development of N-(Functionalized benzoyl)-homocycloleucyl-glycinonitriles as Potent Cathepsin K Inhibitors.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | BRUKER AXS MICROSTAR |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-01-05 |
| Detector | Bruker Platinum 135 |
| Wavelength(s) | 1.54184 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 36.459, 54.450, 87.870 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.280 - 1.870 |
| R-factor | 0.1838 |
| Rwork | 0.181 |
| R-free | 0.23700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1atk |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.760 |
| Data reduction software | PROTEUM PLUS (2011.4-1) |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER (2.5.6) |
| Refinement software | REFMAC (5.8.0069) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.280 | 1.937 |
| High resolution limit [Å] | 1.870 | 1.870 |
| Rmerge | 0.259 | 0.982 |
| Number of reflections | 14804 | |
| <I/σ(I)> | 9.96 | |
| Completeness [%] | 98.3 | 98.16 |
| Redundancy | 9.5 | 7.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 295 | Lithium sulfate 0.2M, Sodium acetate 0.1M, Peg 8000 30% |
