3O0U
Cathepsin K covalently bound to a cyano-pyrimidine inhibitor with improved selectivity over hERG
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 298 |
| Detector technology | IMAGE PLATE |
| Collection date | 2006-06-15 |
| Detector | MARRESEARCH |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 37.695, 48.967, 103.958 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 51.988 - 1.800 |
| R-factor | 0.15512 |
| Rwork | 0.152 |
| R-free | 0.21680 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | In-house cathepsin K structure |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.431 |
| Data reduction software | CrystalClear |
| Data scaling software | CrystalClear |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 51.988 | 1.860 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.053 | 0.133 |
| Number of reflections | 10838 | |
| <I/σ(I)> | 1.9 | |
| Completeness [%] | 100.0 | 16.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 3.9 | 298 | 8% PEG 4K, 0.2 M Ammonium Sulfate pH=3.9, 4% Methanol, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
