6HGY
CRYSTAL STRUCTURE OF CATHEPSIN K WITH N-DESMETHYL THALASSOSPIRAMIDE C
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X10SA |
| Synchrotron site | SLS |
| Beamline | X10SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-09-03 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.99992 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 45.560, 44.884, 49.990 |
| Unit cell angles | 90.00, 115.91, 90.00 |
Refinement procedure
| Resolution | 44.970 - 2.200 |
| R-factor | 0.25627 |
| Rwork | 0.250 |
| R-free | 0.30996 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1atk |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.614 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | REFMAC (5.8.0155) |
| Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 44.970 | 2.420 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.114 | 0.425 |
| Number of reflections | 8527 | |
| <I/σ(I)> | 7.69 | |
| Completeness [%] | 86.9 | 77.8 |
| Redundancy | 3.8 | 3.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 277 | 0.05M MES pH 6.0, 0.1M Na-Oxalate, 0.1M CaCl2 |
