2H48
Crystal structure of human caspase-1 (Cys362->Ala, Cys364->Ala, Cys397->Ala) in complex with 3-[2-(2-benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-4-oxo-pentanoic acid (z-VAD-FMK)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU300 |
| Temperature [K] | 120 |
| Detector technology | IMAGE PLATE |
| Collection date | 2003-12-22 |
| Detector | RIGAKU RAXIS IV |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 63.006, 63.006, 161.279 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 2.200 |
| R-factor | 0.21674 |
| Rwork | 0.214 |
| R-free | 0.27242 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1sc3 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.952 |
| Data reduction software | CrystalClear ((MSC/RIGAKU)) |
| Data scaling software | d*TREK |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.280 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Number of reflections | 16802 | |
| Completeness [%] | 97.5 | 99.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 277 | 0.1M Pipes pH 6.0, 200 mM ammonium sulfate, 25% PEG 2000 MME, 10 mM DTT, 2 mM magnesium chloride, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
