1RWM
Crystal structure of human caspase-1 in complex with 4-oxo-3-[2-(5-{[4-(quinoxalin-2-ylamino)-benzoylamino]-methyl}-thiophen-2-yl)-acetylamino]-pentanoic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RUH3R |
| Temperature [K] | 180 |
| Detector technology | IMAGE PLATE |
| Collection date | 2003-01-24 |
| Detector | RIGAKU RAXIS IV |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 63.221, 63.221, 161.164 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 2.700 |
| R-factor | 0.20191 |
| Rwork | 0.199 |
| R-free | 0.25437 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | PDB ID 1ICE |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.111 |
| 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 | 2.790 |
| High resolution limit [Å] | 2.700 | 2.700 |
| Rmerge | 0.128 | 0.382 |
| Number of reflections | 9552 | |
| Completeness [%] | 97.2 | 98.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 278 | 0.1M PIPES, 200mM Li2SO4, 25% PEG2K MME, 10mM DTT, 3mM NaN3, 2mM MgCl2, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 278K |
