1NLJ
CRYSTAL STRUCTURE OF THE CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT AZEPANONE INHIBITOR
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2000-03-01 |
| Detector | MARRESEARCH |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 43 |
| Unit cell lengths | 100.960, 100.960, 53.694 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 2.000 * |
| R-factor | 0.263 |
| Rwork | 0.263 |
| R-free | 0.29500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1atk |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.300 |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.490 |
| High resolution limit [Å] | 2.000 * | 2.400 |
| Rmerge | 0.080 | 0.231 |
| Number of reflections | 20856 | |
| <I/σ(I)> | 11.4 | 7.2 |
| Completeness [%] | 97.5 | 99.4 |
| Redundancy | 4.6 | 4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Vapor diffusion * | 7 | 298 | 30% MPD, 0.1 M MES,0.1 M tris, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | reservoir | MPD | 30 (%) | |
| 2 | 1 | reservoir | MES | 0.1 (M) | pH7.0 |
| 3 | 1 | reservoir | Tris | 0.1 (M) | pH7.0 |
| 4 | 1 | reservoir | dithiothreitol | 90 (mM) |
