2NQI
Calpain 1 proteolytic core inactivated by WR13(R,R), an epoxysuccinyl-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 | 2006-05-01 |
| Detector | MARRESEARCH |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 40.369, 70.060, 110.743 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 59.230 - 2.040 |
| R-factor | 0.1841 |
| Rwork | 0.181 |
| R-free | 0.24735 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2g8j |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.659 |
| Data reduction software | MOSFLM |
| Data scaling software | CCP4 ((SCALA)) |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 59.300 | 2.120 |
| High resolution limit [Å] | 2.040 | 2.040 |
| Rmerge | 0.139 | 0.456 |
| Number of reflections | 19556 | |
| <I/σ(I)> | 11 | 3.1 |
| Completeness [%] | 99.3 | 72.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 298 | Expansion around 1.1-1.7 M NaCl, 10 mM CaCl2, and 0.1 M MES (pH 6.0), VAPOR DIFFUSION, HANGING DROP, temperature 298K |
