6QM0
Cathepsin-K in complex with amino-oxaazabicyclo[3.3.0]octanyl containing inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-11-08 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.97620 |
| Spacegroup name | P 1 |
| Unit cell lengths | 34.737, 52.285, 57.568 |
| Unit cell angles | 74.16, 76.27, 84.60 |
Refinement procedure
| Resolution | 54.010 - 1.900 |
| R-factor | 0.1329 |
| Rwork | 0.131 |
| R-free | 0.17400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.778 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless (0.6.2) |
| Phasing software | PHASER (2.8.2) |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 54.010 | 54.010 | 1.940 |
| High resolution limit [Å] | 1.900 | 9.110 | 1.900 |
| Rmerge | 0.105 | 0.048 | 0.367 |
| Rmeas | 0.126 | 0.059 | 0.443 |
| Rpim | 0.069 | 0.034 | 0.245 |
| Total number of observations | 90694 | ||
| Number of reflections | 28514 | 270 | 1415 |
| <I/σ(I)> | 5.2 | ||
| Completeness [%] | 95.5 | 98.5 | 71.8 |
| Redundancy | 3.2 | 3.2 | 3.1 |
| CC(1/2) | 0.990 | 0.979 | 0.825 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.1 | 291 | 25mM ADA pH6.1, 250mM sodium nitrate and 20% PEG 5k.mme |
