2G8E
Calpain 1 proteolytic core in complex with SNJ-1715, a cyclic hemiacetal-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 43 2 2 |
| Unit cell lengths | 85.542, 85.542, 117.946 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.570 - 2.250 |
| R-factor | 0.181 |
| Rwork | 0.177 |
| R-free | 0.24400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1kxr CHAIN A |
| RMSD bond length | 0.020 |
| RMSD bond angle | 1.753 |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 19.570 | 2.350 |
| High resolution limit [Å] | 2.249 | 2.230 |
| Rmerge | 0.084 | 0.364 |
| Number of reflections | 21383 | |
| <I/σ(I)> | 7.9 | 2 |
| Completeness [%] | 96.7 | 96.7 |
| Redundancy | 7.6 | 7.4 |
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 |
