2FQQ
Crystal structure of human caspase-1 (Cys285->Ala, Cys362->Ala, Cys364->Ala, Cys397->Ala) in complex with 1-methyl-3-trifluoromethyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid (2-mercapto-ethyl)-amide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RUH3R |
| Temperature [K] | 110 |
| Detector technology | IMAGE PLATE |
| Collection date | 2004-06-03 |
| Detector | RIGAKU RAXIS IV |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 71.044, 71.044, 117.761 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 20.000 - 3.300 |
| R-factor | 0.24542 |
| Rwork | 0.244 |
| R-free | 0.28015 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1sc1 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.119 |
| 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 | 3.480 |
| High resolution limit [Å] | 3.300 | 3.300 |
| Number of reflections | 5490 | |
| Completeness [%] | 99.3 | 99.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 295 | 10 mM HEPES, 16.5% PEG 3350, 250 mM (NH4)2SO4, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K |
