2C1E
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 | 2005-01-04 |
| Detector | MARRESEARCH |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 66.800, 83.820, 96.360 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.650 - 1.770 |
| R-factor | 0.163 |
| Rwork | 0.163 |
| R-free | 0.18800 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.300 |
| 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 | 1.860 |
| High resolution limit [Å] | 1.760 | 1.760 |
| Rmerge | 0.050 | 0.210 |
| Number of reflections | 25781 | |
| <I/σ(I)> | 19.1 | 6.6 |
| Completeness [%] | 95.3 | 87.8 |
| Redundancy | 4.3 | 4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 4.75 | PEG6000, 100 MM SODIUM CITRATE PH 4.75 |
