4X6J
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 | 2014-01-06 |
| Detector | Bruker Platinum 135 |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 47.219, 44.403, 51.354 |
| Unit cell angles | 90.00, 116.42, 90.00 |
Refinement procedure
| Resolution | 45.990 - 1.590 |
| R-factor | 0.1859 |
| Rwork | 0.183 |
| R-free | 0.23760 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1atk |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.925 |
| Data reduction software | PROTEUM PLUS |
| 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] | 45.990 | 1.642 |
| High resolution limit [Å] | 1.585 | 1.585 |
| Rmerge | 0.085 | 1.124 |
| Number of reflections | 25360 | |
| <I/σ(I)> | 9.12 | 1.17 |
| Completeness [%] | 97.5 | 90.01 |
| Redundancy | 1.9 | 1.8 |
| CC(1/2) | 0.991 | 0.189 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 295 | Potassium chloride 0.2M, HEPES 0.05M, 5/4 PO/OH 35% |
