3AI8
Cathepsin B in complex with the nitroxoline
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ELETTRA BEAMLINE 5.2R |
| Synchrotron site | ELETTRA |
| Beamline | 5.2R |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2010-04-05 |
| Detector | PSI PILATUS 6M |
| Wavelength(s) | 1.00 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 153.682, 29.976, 119.198 |
| Unit cell angles | 90.00, 126.25, 90.00 |
Refinement procedure
| Resolution | 29.100 - 2.110 |
| R-factor | 0.183 |
| Rwork | 0.183 |
| R-free | 0.24400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3k9m |
| RMSD bond length | 0.022 |
| RMSD bond angle | 1.986 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.140 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.096 | 0.310 |
| Number of reflections | 25966 | |
| <I/σ(I)> | 4.2 | |
| Completeness [%] | 92.5 | 96.2 |
| Redundancy | 4.3 | 4.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 3 | 293 | 0.1M citric acid, 21% PEG6000, pH 3.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
