2H51
Crystal structure of human caspase-1 (Glu390->Asp and Arg286->Lys) 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 | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL1-5 |
| Synchrotron site | SSRL |
| Beamline | BL1-5 |
| Temperature [K] | 120 |
| Detector technology | CCD |
| Collection date | 2005-03-18 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.16 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 63.164, 63.164, 141.544 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 2.100 |
| R-factor | 0.18232 |
| Rwork | 0.180 |
| R-free | 0.23632 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1sc3 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.001 |
| Data reduction software | CrystalClear |
| 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 | 2.170 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Number of reflections | 16666 | |
| Completeness [%] | 95.6 | 82.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 277 | 0.1 M PIPES, 200 mM (NH4)2SO4, 25% PEG 2000 MME, 10 mM DTT, 3 mM NaN3, 2 mM MgCl2, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
