2G8J
Calpain 1 proteolytic core in complex with SNJ-1945, a alpha-ketoamide-type inhibitor.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU200 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2005-05-06 |
| Detector | MARRESEARCH |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 40.572, 70.400, 110.895 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 15.460 - 1.610 |
| R-factor | 0.198 |
| Rwork | 0.197 |
| R-free | 0.22900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1kxr CHAIN A |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.268 |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 15.460 | 1.690 |
| High resolution limit [Å] | 1.610 | 1.600 |
| Rmerge | 0.069 | 0.297 |
| Number of reflections | 39736 | |
| <I/σ(I)> | 7.8 | 2.5 |
| Completeness [%] | 93.9 | 82.9 |
| Redundancy | 3.6 | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.25 | 298 | 1.4 M NaCl, 10 mM CaCl2, 0.1 M MES, pH 6.25, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
