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 |