2NQG
Calpain 1 proteolytic core inactivated by WR18(S,S), 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 | 2006-04-01 |
| Detector | MARRESEARCH |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 40.554, 70.588, 110.186 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 23.100 - 2.040 |
| R-factor | 0.18374 |
| Rwork | 0.180 |
| R-free | 0.25118 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2g8j |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.675 |
| 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] | 110.430 | 2.120 |
| High resolution limit [Å] | 2.040 | 2.040 |
| Rmerge | 0.079 | 0.325 |
| Number of reflections | 17455 | |
| <I/σ(I)> | 14.6 | 4.1 |
| Completeness [%] | 88.1 | 59.4 |
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 |
