1RWP
Crystal structure of human caspase-1 in complex with 3-{6-[(8-hydroxy-quinoline-2-carbonyl)-amino]-2-thiophen-2-yl-hexanoylamino}-4-oxo-butyric acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RUH3R |
| Temperature [K] | 180 |
| Detector technology | IMAGE PLATE |
| Collection date | 2003-06-11 |
| Detector | RIGAKU RAXIS IV |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 63.216, 63.216, 161.694 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 2.200 |
| R-factor | 0.21351 |
| Rwork | 0.212 |
| R-free | 0.24485 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | PDB ID 1ICE |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.902 |
| Data reduction software | CrystalClear ((MSC/RIGAKU)) |
| Data scaling software | d*TREK |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.1.19) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.280 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.123 | 0.372 |
| Number of reflections | 17387 | |
| Completeness [%] | 99.1 | 99.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 278 | 0.1M PIPES, 175mM (NH4)2SO4, 25% PEG2K MME, 10mM DTT, 3mM NaN3, 2mM MgCl2, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 278K |
