2C2K
Crystal structures of caspase-3 in complex with aza-peptide Michael acceptor inhibitors.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | ENRAF-NONIUS FR591 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2004-12-14 |
| Detector | MARRESEARCH |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 67.471, 83.781, 96.251 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.800 - 1.870 |
| R-factor | 0.185 |
| Rwork | 0.185 |
| R-free | 0.22000 |
| Structure solution method | OTHER |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.200 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Refinement software | CNS (1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 1.950 |
| High resolution limit [Å] | 1.860 | 1.860 |
| Rmerge | 0.080 | 0.440 |
| Number of reflections | 22830 | |
| <I/σ(I)> | 17.3 | 4.5 |
| Completeness [%] | 97.8 | 84.1 |
| Redundancy | 5 | 4.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 4.75 | PEG6000, 100 MM SODIUM CITRATE PH 4.75 |
