2CNN
Crystal structures of caspase-3 in complex with aza-peptide epoxide 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 | 2004-09-30 |
| Detector | MARRESEARCH |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 67.913, 83.743, 96.211 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.900 - 1.700 |
| R-factor | 0.183 |
| Rwork | 0.183 |
| R-free | 0.20600 |
| Structure solution method | OTHER |
| Starting model (for MR) | NONE |
| 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 | 1.780 |
| High resolution limit [Å] | 1.690 | 1.690 |
| Rmerge | 0.070 | 0.280 |
| Number of reflections | 30129 | |
| <I/σ(I)> | 19.3 | 4.3 |
| Completeness [%] | 97.8 | 85.5 |
| Redundancy | 4.6 | 4.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 4.75 | PEG6000, 100 MM SODIUM CITRATE PH 4.75 |
